Crystal and Electronic Structure and Optical Properties of AE2SiP4 (AE = Sr, Eu, Ba) and Ba4S3P8

Mark, Justin; Dolyniuk, Juli -Anna; Tran, Nhon; Kovnir, Kirill

doi:10.1002/zaac.201800430

Title: Crystal and Electronic Structure and Optical Properties of AE₂SiP₄ (AE = Sr, Eu, Ba) and Ba₄S₃P₈

Abstract

Three new compounds in the AE ‐Si‐P ( AE = Sr, Eu, Ba) systems are reported. Sr ₂ SiP ₄ and Eu ₂ SiP ₄ , the first members of their respective ternary systems, are isostructural to previously reported Ba ₂ SiP ₄ and crystallize in the noncentrosymmetric I 4 2 d (no. 122) space group. Ba ₄ Si ₃ P ₈ crystallizes in the new structure type, in P 2 ₁ / c (no. 14) space group, mP ‐120 Pearson symbol, Wyckoff sequence e ³⁰ . In the crystal structures of Sr ₂ SiP ₄ and Eu ₂ SiP ₄ all SiP ₄ tetrahedral building blocks are connected via formation of P–P bonds forming a three‐dimensional framework. In the crystal structure of Ba ₄ Si ₃ P ₈ , Si‐P tetrahedral chains formed by corner‐sharing, edge‐sharing, and P–P bonds are surrounded by Ba cations. This results in a quasi‐one‐dimensional structure. Electronic structure calculations and UV/Vis measurements suggest that the AE ₂ SiP ₄ ( AE = Sr, Eu, Ba) are direct bandgap semiconductors with bandgaps of ca. 1.4 eV and have potential for thermoelectric applications.

Authors:

Mark, Justin ^[1]; Dolyniuk, Juli -Anna ^[2]; Tran, Nhon ^[2]; Kovnir, Kirill ^[1]

Ames Lab. and Iowa State Univ., Ames, IA (United States)
Univ. of California, Davis, CA (United States)

Publication Date:: Mon Nov 19 00:00:00 EST 2018

Research Org.:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Org.:: USDOE

OSTI Identifier:: 1483410

Alternate Identifier(s):: OSTI ID: 1482747

Report Number(s):: IS-J-9791
Journal ID: ISSN 0044-2313

Grant/Contract Number:: AC02-07CH11358; 1531193

Resource Type:: Accepted Manuscript

Journal Name:: Zeitschrift fuer Anorganische und Allgemeine Chemie

Additional Journal Information:: Journal Volume: 645; Journal Issue: 3; Journal ID: ISSN 0044-2313

Publisher:: Wiley

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; Ternary system; Semiconductors; Barium; Silicon

Citation Formats


                    Mark, Justin, Dolyniuk, Juli -Anna, Tran, Nhon, and Kovnir, Kirill. Crystal and Electronic Structure and Optical Properties of AE2SiP4 (AE = Sr, Eu, Ba) and Ba4S3P8.  United States: N. p., 2018. 
Web.  doi:10.1002/zaac.201800430.

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                    Mark, Justin, Dolyniuk, Juli -Anna, Tran, Nhon, & Kovnir, Kirill. Crystal and Electronic Structure and Optical Properties of AE2SiP4 (AE = Sr, Eu, Ba) and Ba4S3P8.  United States.  https://doi.org/10.1002/zaac.201800430

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                    Mark, Justin, Dolyniuk, Juli -Anna, Tran, Nhon, and Kovnir, Kirill. Mon .  
"Crystal and Electronic Structure and Optical Properties of AE2SiP4 (AE = Sr, Eu, Ba) and Ba4S3P8".  United States.  https://doi.org/10.1002/zaac.201800430.  https://www.osti.gov/servlets/purl/1483410.

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@article{osti_1483410,

  title        = {Crystal and Electronic Structure and Optical Properties of AE2SiP4 (AE = Sr, Eu, Ba) and Ba4S3P8},

  author       = {Mark, Justin and Dolyniuk, Juli -Anna and Tran, Nhon and Kovnir, Kirill},

  abstractNote = {Three new compounds in the AE ‐Si‐P ( AE = Sr, Eu, Ba) systems are reported. Sr 2 SiP 4 and Eu 2 SiP 4 , the first members of their respective ternary systems, are isostructural to previously reported Ba 2 SiP 4 and crystallize in the noncentrosymmetric I 4 2 d (no. 122) space group. Ba 4 Si 3 P 8 crystallizes in the new structure type, in P 2 1 / c (no. 14) space group, mP ‐120 Pearson symbol, Wyckoff sequence e 30 . In the crystal structures of Sr 2 SiP 4 and Eu 2 SiP 4 all SiP 4 tetrahedral building blocks are connected via formation of P–P bonds forming a three‐dimensional framework. In the crystal structure of Ba 4 Si 3 P 8 , Si‐P tetrahedral chains formed by corner‐sharing, edge‐sharing, and P–P bonds are surrounded by Ba cations. This results in a quasi‐one‐dimensional structure. Electronic structure calculations and UV/Vis measurements suggest that the AE 2 SiP 4 ( AE = Sr, Eu, Ba) are direct bandgap semiconductors with bandgaps of ca. 1.4 eV and have potential for thermoelectric applications.},

  doi          = {10.1002/zaac.201800430},

  journal      = {Zeitschrift fuer Anorganische und Allgemeine Chemie},

  number       = 3,

  volume       = 645,

  place        = {United States},

  year         = {Mon Nov 19 00:00:00 EST 2018},

  month        = {Mon Nov 19 00:00:00 EST 2018}

}

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margin-top: 0.5em; padding-left: 0; line-height:1.8em;"> <li> <span style="color:#5C7B2D;"> Kovnir, Kirill A.; Uglov, Alexei N.; Zaikina, Julia V.</span> </li> <li> ChemInform, Vol. 35, Issue 51</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.1002/chin.200451021" class="text-muted" target="_blank" rel="noopener noreferrer">10.1002/chin.200451021<span class="fa fa-external-link" aria-hidden="true"></span></a></span> </li> </ul> <hr/> </div> </div> <div class="pagination-container small"> <a class="pure-button prev page" href="#" rel="prev"><span class="sr-only">Previous Page</span><span class="fa fa-angle-left"></span></a> <ul class="pagination d-inline-block" style="padding-left:.2em;"></ul> <a class="pure-button next page" href="#" rel="next"><span class="sr-only">Next Page</span><span class="fa fa-angle-right"></span></a> </div> </div> </div> <div class="col-sm-3 order-sm-3"> <ul class="nav nav-stacked"> <li class="active"><a href="" class="reference-type-filter tab-nav" data-tab="biblio-references" data-filter="type" data-pattern=""><span class="fa fa-angle-right"></span> All References</a></li> <li class="small" style="margin-left:.75em; 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margin-top: 0.5em; padding-left: 0; line-height:1.8em;"> <li> <span style="color:#5C7B2D;"> Dolyniuk, Juli-Anna; Mark, Justin; Lee, Shannon</span> </li> <li> Materials, Vol. 12, Issue 2</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.3390/ma12020251" class="text-muted" target="_blank" rel="noopener noreferrer">10.3390/ma12020251<span class="fa fa-external-link" aria-hidden="true"></span></a></span> </li> </ul> <hr/> </div> <div> <h2 class="title" style="margin-bottom:0;" data-apporder=""> <a href="https://doi.org/10.1002/zaac.201900188" target="_blank" rel="noopener noreferrer" class="name">Polymorphism of Ba <sub>2</sub> SiP <sub>4</sub><span class="fa fa-external-link" aria-hidden="true"></span></a> <small class="text-muted" style="text-transform:uppercase; font-size:0.75rem;"><br/> <span class="type">journal</span>, <span class="date" data-date="2019-11-08">November 2019</span></small> </h2> <ul class="small references-list" style="list-style-type:none; margin-top: 0.5em; padding-left: 0; line-height:1.8em;"> <li> <span style="color:#5C7B2D;"> Haffner, Arthur; Weippert, Valentin; Johrendt, Dirk</span> </li> <li> Zeitschrift für anorganische und allgemeine Chemie, Vol. 646, Issue 3</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.1002/zaac.201900188" class="text-muted" target="_blank" rel="noopener noreferrer">10.1002/zaac.201900188<span class="fa fa-external-link" aria-hidden="true"></span></a></span> </li> </ul> <hr/> </div> <div> <h2 class="title" style="margin-bottom:0;" data-apporder=""> <a href="https://doi.org/10.3390/ma12020251" target="_blank" rel="noopener noreferrer" class="name">Synthesis and Characterization of K and Eu Binary Phosphides<span class="fa fa-external-link" aria-hidden="true"></span></a> <small class="text-muted" style="text-transform:uppercase; font-size:0.75rem;"><br/> <span class="type">journal</span>, <span class="date" data-date="2019-01-01">January 2019</span></small> </h2> <ul class="small references-list" style="list-style-type:none; margin-top: 0.5em; padding-left: 0; line-height:1.8em;"> <li> <span style="color:#5C7B2D;"> Dolyniuk, Juli-Anna; Mark, Justin; Lee, Shannon</span> </li> <li> Materials, Vol. 12, Issue 2</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.3390/ma12020251" class="text-muted" target="_blank" rel="noopener noreferrer">10.3390/ma12020251<span class="fa fa-external-link" aria-hidden="true"></span></a></span> </li> </ul> <hr/> </div> </div> <div class="pagination-container small"> <a class="pure-button prev page" href="#" rel="prev"><span class="sr-only">Previous Page</span><span class="fa fa-angle-left"></span></a> <ul class="pagination d-inline-block" style="padding-left:.2em;"></ul> <a class="pure-button next page" href="#" rel="next"><span class="sr-only">Next Page</span><span class="fa fa-angle-right"></span></a> </div> </div> </div> <div class="col-sm-3 order-sm-3"> <ul class="nav nav-stacked"> <li class="active"><a href="" class="reference-type-filter tab-nav" data-filter="type" data-pattern=""><span class="fa fa-angle-right"></span> All Cited By</a></li> <li class="small" style="margin-left:.75em; 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float:none;">[ × clear filter / sort ]</a> </div> <input type="submit" id="sort_submit_citations" name="submit" aria-label="submit" style="display: none;"/> </form> </div> </div> </div> </section> <section id="biblio-related" class="tab-content tab-content-sec osti-curated" data-tab="biblio"> <div class="row"> <div class="col-sm-9 order-sm-9"> <section id="biblio-similar" class="tab-content tab-content-sec active" data-tab="related"> <div class="padding"> <p class="lead text-muted" style="font-size: 18px; margin-top:0px;">Similar Records in DOE PAGES and OSTI.GOV collections:</p> <aside> <ul class="item-list" itemscope itemtype="http://schema.org/ItemList" style="padding-left:0; list-style-type: none;"> <li> <div class="article item document" itemprop="itemListElement" itemscope itemtype="http://schema.org/WebPage"><meta itemprop="position" content="1" /><div class="item-info"> <h2 class="title" itemprop="name headline"><a href="/biblio/22012089-synthesis-structural-characterization-ternary-zintl-phases-ae-sub-al-sub-pn-sub-ae-sub-ga-sub-pn-sub-ae-ca-sr-ba-eu-pn" itemprop="url">Synthesis and structural characterization of the ternary Zintl phases AE{sub 3}Al{sub 2}Pn{sub 4} and AE{sub 3}Ga{sub 2}Pn{sub 4} (AE=Ca, Sr, Ba, Eu; Pn=P, As)</a></h2> <div class="metadata"> <small class="text-muted" style="text-transform:uppercase;display:block;line-height:2.5em;">Journal Article</small><span class="authors"> <span class="author">He, Hua</span> ; <span class="author">Tyson, Chauntae</span> ; <span class="author">Saito, Maia</span> ; <span class="author">...</span> <span class="text-muted pubdata"> - Journal of Solid State Chemistry</span> </span> </div> <div class="abstract">Ten new ternary phosphides and arsenides with empirical formulae AE{sub 3}Al{sub 2}Pn{sub 4} and AE{sub 3}Ga{sub 2}Pn{sub 4} (AE=Ca, Sr, Ba, Eu; Pn=P, As) have been synthesized using molten Ga, Al, and Pb fluxes. They have been structurally characterized by single-crystal and powder X-ray diffraction to form with two different structures-Ca{sub 3}Al{sub 2}P{sub 4}, Sr{sub 3}Al{sub 2}As{sub 4}, Eu{sub 3}Al{sub 2}P{sub 4}, Eu{sub 3}Al{sub 2}As{sub 4}, Ca{sub 3}Ga{sub 2}P{sub 4}, Sr{sub 3}Ga{sub 2}P{sub 4}, Sr{sub 3}Ga{sub 2}As{sub 4}, and Eu{sub 3}Ga{sub 2}As{sub 4} crystallize with the Ca{sub 3}Al{sub 2}As{sub 4} structure type (space group C2/c, Z=4); Ba{sub 3}Al{sub 2}P{sub 4}<a href='#' onclick='$(this).hide().next().show().next().show();return false;' style='margin-left:10px;'>more »</a><span style='display:none;'> and Ba{sub 3}Al{sub 2}As{sub 4} adopt the Na{sub 3}Fe{sub 2}S{sub 4} structure type (space group Pnma, Z=4). The polyanions in both structures are made up of TrPn{sub 4} tetrahedra, which share common corners and edges to form {sup 2}{sub {infinity}}[TrPn{sub 2}]{sub 3-} layers in the phases with the Ca{sub 3}Al{sub 2}As{sub 4} structure, and {sup 1}{sub {infinity}}[TrPn{sub 2}]{sub 3-} chains in Ba{sub 3}Al{sub 2}P{sub 4} and Ba{sub 3}Al{sub 2}As{sub 4} with the Na{sub 3}Fe{sub 2}S{sub 4} structure type. The valence electron count for all of these compounds follows the Zintl-Klemm rules. Electronic band structure calculations confirm them to be semiconductors. - Graphical abstract: AE{sub 3}Al{sub 2}Pn{sub 4} and AE{sub 3}Ga{sub 2}Pn{sub 4} (AE=Ca, Sr, Ba, Eu; Pn=P, As) crystallize in two different structures-Ca{sub 3}Al{sub 2}P{sub 4}, Sr{sub 3}Al{sub 2}As{sub 4}, Eu{sub 3}Al{sub 2}P{sub 4}, Eu{sub 3}Al{sub 2}As{sub 4}, Ca{sub 3}Ga{sub 2}P{sub 4}, Sr{sub 3}Ga{sub 2}P{sub 4}, Sr{sub 3}Ga{sub 2}As{sub 4}, and Eu{sub 3}Ga{sub 2}As{sub 4}, are isotypic with the previously reported Ca{sub 3}Al{sub 2}As{sub 4} (space group C2/c (No. 15)), while Ba{sub 3}Al{sub 2}P{sub 4} and Ba{sub 3}Al{sub 2}As{sub 4} adopt a different structure known for Na{sub 3}Fe{sub 2}S{sub 4} (space group Pnma (No. 62). The polyanions in both structures are made up of TrPn{sub 4} tetrahedra, which by sharing common corners and edges, form {sup 2}{sub {infinity}}[TrPn{sub 2}]{sub 3-}layers in the former and {sup 1}{sub {infinity}}[TrPn{sub 2}]{sub 3-} chains in Ba{sub 3}Al{sub 2}P{sub 4} and Ba{sub 3}Al{sub 2}As{sub 4}. Highlights: Black-Right-Pointing-Pointer AE{sub 3}Ga{sub 2}Pn{sub 4} (AE=Ca, Sr, Ba, Eu; Pn=P, As) are new ternary pnictides. Black-Right-Pointing-Pointer Ba{sub 3}Al{sub 2}P{sub 4} and Ba{sub 3}Al{sub 2}As{sub 4} adopt the Na{sub 3}Fe{sub 2}S{sub 4} structure type. Black-Right-Pointing-Pointer The Sr- and Ca-compounds crystallize with the Ca{sub 3}Al{sub 2}As{sub 4} structure type. Black-Right-Pointing-Pointer The valence electron count for all title compounds follows the Zintl-Klemm rules.</span><a href='#' onclick='$(this).hide().prev().hide().prev().show();return false;' style='margin-left:10px;display:none;'>« less</a></div><div class="metadata-links small clearfix text-muted" style="margin-top:15px;"> <div class="pure-menu pure-menu-horizontal pull-right" style="width:unset;"> <ul class="pure-menu-list"> <li class="pure-menu-item"><span class="item-info-ftlink"><a class="misc doi-link " href="https://doi.org/10.1016/J.JSSC.2012.01.042" target="_blank" rel="noopener" title="Link to document DOI" data-ostiid="22012089" data-product-type="Journal Article" data-product-subtype="AC" >https://doi.org/10.1016/J.JSSC.2012.01.042</a></span></li> </ul> </div> </div> </div> <div class="clearfix"></div> </div> </li> <li> <div class="article item document" itemprop="itemListElement" itemscope itemtype="http://schema.org/WebPage"><meta itemprop="position" content="2" /><div class="item-info"> <h2 class="title" itemprop="name headline"><a href="/pages/biblio/1764375-synthesis-crystal-electronic-structure-la2sip4" itemprop="url">Synthesis, Crystal and Electronic Structure of La<sub>2</sub>SiP<sub>4</sub></a></h2> <div class="metadata"> <small class="text-muted" style="text-transform:uppercase;display:block;line-height:2.5em;">Journal Article</small><span class="authors"> <span class="author">Akopov, Georgiy</span> ; <span class="author">Viswanathan, Gayatri</span> ; <span class="author">Kovnir, Kirill</span> <span class="text-muted pubdata"> - Zeitschrift fuer Anorganische und Allgemeine Chemie</span> </span> </div> <div class="abstract">La<sub>2</sub>SiP<sub>4 </sub>(mP-28, Z=4, Wyckoff sequence e<sup>7</sup>, space group P2<sub>1</sub>/c (No. 14), a=10.8230(6) Å, b=7.5208(4) Å, c=7.9189(4) Å, and β=105.389(2)°) which crystallizes in the La<sub>2</sub>CuS<sub>4</sub> structure type is reported here. Instead of isolated CuS<sub>3</sub> triangles bridged by disulfide anions, in the crystal structure of La<sub>2</sub>SiP<sub>4</sub>, one-dimensional zig-zag chains composed of SiP<sub>4</sub> tetrahedra connected by P–P bonds are present. Lanthanum cations fill the voids between the chains and are coordinated by either 9P or 8P+Si atoms. La2SiP4 is a narrow bandgap semiconductor with calculated and measured optical bandgaps of 0.35 eV and 0.85(1) eV, respectively.</div><div class="metadata-links small clearfix text-muted" style="margin-top:15px;"> <div class="pure-menu pure-menu-horizontal pull-right" style="width:unset;"> <ul class="pure-menu-list"> <li class="pure-menu-item"><span class="item-info-ftlink"><a class="misc doi-link " href="https://doi.org/10.1002/zaac.202000378" target="_blank" rel="noopener" title="Link to document DOI" data-ostiid="1764375" data-product-type="Journal Article" data-product-subtype="AM" >https://doi.org/10.1002/zaac.202000378</a></span></li> <li class="pure-menu-item"><span class="item-info-ftlink"><a class="misc fulltext-link " href="/pages/servlets/purl/1764375" title="Link to document media" target="_blank" rel="noopener" data-ostiid="1764375" data-product-type="Journal Article" data-product-subtype="AM" >Full Text Available</a></span></li> </ul> </div> </div> </div> <div class="clearfix"></div> </div> </li> <li> <div class="article item document" itemprop="itemListElement" itemscope itemtype="http://schema.org/WebPage"><meta itemprop="position" content="3" /><div class="item-info"> <h2 class="title" itemprop="name headline"><a href="/pages/biblio/2001147-bacu-sis-new-member-ii-iv-chalcogenide-family-chiral-crystal-structure" itemprop="url">BaCu <sub>2</sub> SiS <sub>4</sub> : A New Member of the <i>A</i> <sup>II</sup> <i>B</i> <sup>I</sup> <sub>2</sub> <i>M</i> <sup>IV</sup> <i>Q</i> <sub>4</sub> Chalcogenide Family with a Chiral Crystal Structure</a></h2> <div class="metadata"> <small class="text-muted" style="text-transform:uppercase;display:block;line-height:2.5em;">Journal Article</small><span class="authors"> <span class="author">Sarkar, Arka</span> ; <span class="author">Viswanathan, Gayatri</span> ; <span class="author">Wu, Kui</span> ; <span class="author">...</span> <span class="text-muted pubdata"> - Zeitschrift fuer Anorganische und Allgemeine Chemie</span> </span> </div> <div class="abstract">Abstract Noncentrosymmetric ternary and quaternary chalcogenides are studied as promising nonlinear optical (NLO) materials in the mid‐infrared region. Here, we report the synthesis of a new material BaCu <sub>2</sub> SiS <sub>4</sub> in the A <sup>II</sup> B <sup>I</sup> <sub>2</sub> M <sup>IV</sup> Q <sub>4</sub> family ( A =divalent metal; B =monovalent metal; M =tetrel, Q =chalcogen), and discuss its crystal structure, thermal stability, optical behavior, and electronic structure. BaCu <sub>2</sub> SiS <sub>4</sub> crystallizes in the noncentrosymmetric chiral space group P 3 <sub>2</sub> 21 with lattice parameters a =6.1440(3) Å, c =15.3542(8) Å, V =501.95(6) Å <sup>3</sup> , Z =3. The structure features<a href='#' onclick='$(this).hide().next().show().next().show();return false;' style='margin-left:10px;'>more »</a><span style='display:none;'> helical channels formed by corner‐sharing [CuS <sub>4</sub> ] and [SiS <sub>4</sub> ] tetrahedral units. Synthesis was carried out in a molten salt flux, as opposed to a traditional solid‐state route from elements, to minimize the formation of a competing ternary phase, Ba <sub>2</sub> SiS <sub>4</sub> . BaCu <sub>2</sub> SiS <sub>4</sub> is a semiconductor with an experimentally‐determined direct bandgap of ~2.2 eV. The material exhibits second harmonic generation (SHG) activity, confirming the noncentrosymmetric nature of the structure. Analysis of reported A <sup>II</sup> B <sup>I</sup> <sub>2</sub> M <sup>IV</sup> Q <sub>4</sub> crystal structures pointed out a correlation among potential structure types and the radii of the constituent elements. Total energy calculations were carried out to explore the relative stability of several reported crystal structures in this family of compounds.</span><a href='#' onclick='$(this).hide().prev().hide().prev().show();return false;' style='margin-left:10px;display:none;'>« less</a></div><div class="metadata-links small clearfix text-muted" style="margin-top:15px;"> <div class="pure-menu pure-menu-horizontal pull-right" style="width:unset;"> <ul class="pure-menu-list"> <li class="pure-menu-item"><span class="item-info-ftlink"><a class="misc doi-link " href="https://doi.org/10.1002/zaac.202300147" target="_blank" rel="noopener" title="Link to document DOI" data-ostiid="2001147" data-product-type="Journal Article" data-product-subtype="PA" >https://doi.org/10.1002/zaac.202300147</a></span></li> </ul> </div> </div> </div> <div class="clearfix"></div> </div> </li> <li> <div class="article item document" itemprop="itemListElement" itemscope itemtype="http://schema.org/WebPage"><meta itemprop="position" content="5" /><div class="item-info"> <h2 class="title" itemprop="name headline"><a href="/biblio/22274065-synthesis-structural-characterization-properties-sral-sub-ge-sub-baal-sub-ge-sub-eual-sub-ge-sub-x0-rare-examples-electron-rich-phases-baal-sub-structure-type" itemprop="url">Synthesis, structural characterization and properties of SrAl{sub 4−x}Ge{sub x}, BaAl{sub 4−x}Ge{sub x}, and EuAl{sub 4−x}Ge{sub x} (x≈0.3–0.4)—Rare examples of electron-rich phases with the BaAl{sub 4} structure type</a></h2> <div class="metadata"> <small class="text-muted" style="text-transform:uppercase;display:block;line-height:2.5em;">Journal Article</small><span class="authors"> <span class="author">Zhang, Jiliang</span> ; <span class="author">Bobev, Svilen</span> <span class="text-muted pubdata"> - Journal of Solid State Chemistry</span> </span> </div> <div class="abstract">Three solid solutions with the general formula AEAl{sub 4−x}Ge{sub x} (AE=Eu, Sr, Ba; 0.32(1)≤x≤0.41(1)) have been synthesized via the aluminum self-flux method, and their crystal structures have been established from powder and single-crystal X-ray diffraction. They are isotypic and crystallize with the well-known BaAl{sub 4} structure type, adopted by the three AEAl{sub 4} end members. In all structures, Ge substitutes Al only at the 4e Wyckoff site. Results from X-rays photoelectron spectroscopy on EuAl{sub 4−x}Ge{sub x} and EuAl{sub 4} indicate that the interactions between the Eu{sup 2+} cations and the polyanionic framework are enhanced in the Ge-doped structure, despite the<a href='#' onclick='$(this).hide().next().show().next().show();return false;' style='margin-left:10px;'>more »</a><span style='display:none;'> slightly elevated Fermi level. Magnetic susceptibility measurements confirm the local moment magnetism, expected for the [Xe]4f{sup 7} electronic configuration of Eu{sup 2+} and suggest strong ferromagnetic interactions at cryogenic temperatures. Resistivity data from single-crystalline samples show differences between the title compounds, implying different bonding characteristics despite the close Debye temperatures. A brief discussion on the observed electron count and homogeneity ranges for AEAl{sub 4−x}Ge{sub x} (AE=Eu, Sr, Ba) is also presented. - Graphical abstract: AEAl{sub 4−x}Ge{sub x} (AE=Eu, Sr, Ba; 0.32(1)≤x≤0.41(1)), three “electron-rich” phases with BaAl{sub 4} structure type have been synthesized and characterized. Display Omitted - Highlights: • Three BaAl{sub 4}-type ternary aluminum germanides have been synthesized with Eu, Sr and Ba. • Eu, Sr and Ba cations have no apparent influence on the solubility of Ge. • The Ge atoms substitute Al on one of two framework sites, thereby strengthening the interactions between the cations and the polyanionic framework.</span><a href='#' onclick='$(this).hide().prev().hide().prev().show();return false;' style='margin-left:10px;display:none;'>« less</a></div><div class="metadata-links small clearfix text-muted" style="margin-top:15px;"> <div class="pure-menu pure-menu-horizontal pull-right" style="width:unset;"> <ul class="pure-menu-list"> <li class="pure-menu-item"><span class="item-info-ftlink"><a class="misc doi-link " href="https://doi.org/10.1016/J.JSSC.2013.06.023" target="_blank" rel="noopener" title="Link to document DOI" data-ostiid="22274065" data-product-type="Journal Article" data-product-subtype="AC" >https://doi.org/10.1016/J.JSSC.2013.06.023</a></span></li> </ul> </div> </div> </div> <div class="clearfix"></div> </div> </li> <li> <div class="article item document" itemprop="itemListElement" itemscope itemtype="http://schema.org/WebPage"><meta itemprop="position" content="6" /><div class="item-info"> <h2 class="title" itemprop="name headline"><a href="/pages/biblio/1595067-five-new-ternary-indium-arsenides-discovered-synthesis-structural-characterization-zintl-phases-sr3in2as4-ba3in2as4-eu3in2as4-sr5in2as6-eu5in2as6" itemprop="url">Five new ternary indium-arsenides discovered. Synthesis and structural characterization of the Zintl phases Sr<sub>3</sub>In<sub>2</sub>As<sub>4</sub>, Ba<sub>3</sub>In<sub>2</sub>As<sub>4</sub>, Eu<sub>3</sub>In<sub>2</sub>As<sub>4</sub>, Sr<sub>5</sub>In<sub>2</sub>As<sub>6</sub> and Eu<sub>5</sub>In<sub>2</sub>As<sub>6</sub></a></h2> <div class="metadata"> <small class="text-muted" style="text-transform:uppercase;display:block;line-height:2.5em;">Journal Article</small><span class="authors"> <span class="author">Childs, Amanda B.</span> ; <span class="author">Baranets, Sviatoslav</span> ; <span class="author">Bobev, Svilen</span> <span class="text-muted pubdata"> - Journal of Solid State Chemistry</span> </span> </div> <div class="abstract">Five new ternary indium aresenides, <em>AE</em><sub>3</sub>In<sub>2</sub>As<sub>4</sub> (<em>AE</em>=Sr, Ba, Eu), and <em>AE</em><sub>5</sub>In<sub>2</sub>As<sub>6</sub> (<em>AE</em>=Sr, Eu), have been synthesized using molten metal In, Pb, and Sn fluxes. Structure elucidation was aided by powder X-ray and single crystal X-ray diffraction. This demonstrated Sr<sub>3</sub>In<sub>2</sub>As<sub>4</sub> and Eu<sub>3</sub>In<sub>2</sub>As<sub>4</sub> are orthorhombic and isostructural to Sr<sub>3</sub>In<sub>2</sub>P<sub>4</sub> (space group <em>Pnnm</em>, <em>Z</em>=2), while Ba<sub>3</sub>In<sub>2</sub>As<sub>4</sub> is monoclinic and isostructural to Ca<sub>3</sub>Al<sub>2</sub>As<sub>4</sub> (space group <em>C</em>2/<em>c</em>, <em>Z</em>=4). In addition, Sr<sub>5</sub>In<sub>2</sub>As<sub>6</sub> and Eu<sub>5</sub>In<sub>2</sub>As<sub>6</sub> crystallize orthorhombically and adopt the Ca<sub>5</sub>Ga<sub>2</sub>As<sub>6</sub> structure type (space group <em>Pbam</em>, <em>Z</em>=2). The valence electron count for all structures conform to the Zintl-Klemm concept, and as such can be rationalized as divalent<a href='#' onclick='$(this).hide().next().show().next().show();return false;' style='margin-left:10px;'>more »</a><span style='display:none;'> Sr, Ba, Eu cations and polyanionic In–As fragments of different dimensionality. In Sr<sub>3</sub>In<sub>2</sub>As<sub>4</sub> and Eu<sub>3</sub>In<sub>2</sub>As<sub>4</sub>, one-dimensional chains [In<sub>2</sub>As<sub>4</sub>]<sup>6–</sup> running along the crystallographic <em>c</em>-axis exist, and they are made up of edge- and corner-shared tetrahedra InAs<sub>4</sub>. The [In<sub>2</sub>As<sub>4</sub>]<sup>6–</sup> two-dimensional sheets in the structure of Ba<sub>3</sub>In<sub>2</sub>As<sub>4</sub> are composed of a pair of edge-shared InAs<sub>4</sub> tetrahedra, that are further connected by corner-sharing. In Sr<sub>5</sub>In<sub>2</sub>As<sub>6</sub> and Eu<sub>5</sub>In<sub>2</sub>As<sub>6</sub>, the InAs<sub>4</sub> tetrahedra are only corner-shared to make infinite [InAs<sub>2</sub>As<sub>2/2</sub>]<sup>6–</sup> chains running along the <em>a</em>-axis, which are dimerized via As–As bonds into [In<sub>2</sub>As<sub>6</sub>]<sup>10-</sup> ribbons. Furthermore, electronic structure calculations affirm these assignments and suggest intrinsic, narrow-gap seminconducting behavior.</span><a href='#' onclick='$(this).hide().prev().hide().prev().show();return false;' style='margin-left:10px;display:none;'>« less</a></div><div class="metadata-links small clearfix text-muted" style="margin-top:15px;"> <span class="fa fa-book text-muted" aria-hidden="true"></span> Cited by 24<div class="pure-menu pure-menu-horizontal pull-right" style="width:unset;"> <ul class="pure-menu-list"> <li class="pure-menu-item"><span class="item-info-ftlink"><a class="misc doi-link " href="https://doi.org/10.1016/j.jssc.2019.07.050" target="_blank" rel="noopener" title="Link to document DOI" data-ostiid="1595067" data-product-type="Journal Article" data-product-subtype="AM" >https://doi.org/10.1016/j.jssc.2019.07.050</a></span></li> <li class="pure-menu-item"><span class="item-info-ftlink"><a class="misc fulltext-link " href="/pages/servlets/purl/1595067" title="Link to document media" target="_blank" rel="noopener" data-ostiid="1595067" data-product-type="Journal Article" data-product-subtype="AM" >Full Text Available</a></span></li> </ul> </div> </div> </div> <div class="clearfix"></div> </div> </li> </ul> </aside> </div> </section> <section id="biblio-related-works" class="tab-content tab-content-sec" data-tab="related"> <div class="padding"> <p class="lead text-muted" style="font-size: 18px; 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Title: Crystal and Electronic Structure and Optical Properties of AE2SiP4 (AE = Sr, Eu, Ba) and Ba4S3P8

Abstract

Citation Formats

Elusive β-Zn 8 Sb 7 : A New Zinc Antimonide Thermoelectric journal, September 2015

Generalized Gradient Approximation Made Simple journal, October 1996

Electrochemical characterization of Li10SnP2S12: An electrolyte or a negative electrode for solid state Li-ion batteries? journal, November 2016

Origin of Fast Ion Conduction in Li 10 GeP 2 S 12 , a Superionic Conductor journal, December 2016

Projector augmented-wave method journal, December 1994

Supertetrahedral Networks and Lithium-Ion Mobility in Li 2 SiP 2 and LiSi 2 P 3 journal, September 2016

Title: Crystal and Electronic Structure and Optical Properties of AE₂SiP₄ (AE = Sr, Eu, Ba) and Ba₄S₃P₈

Elusive β-Zn ₈ Sb ₇ : A New Zinc Antimonide Thermoelectric
journal, September 2015

Generalized Gradient Approximation Made Simple
journal, October 1996

Electrochemical characterization of Li10SnP2S12: An electrolyte or a negative electrode for solid state Li-ion batteries?
journal, November 2016

Origin of Fast Ion Conduction in Li ₁₀ GeP ₂ S ₁₂ , a Superionic Conductor
journal, December 2016

Projector augmented-wave method
journal, December 1994

Supertetrahedral Networks and Lithium-Ion Mobility in Li ₂ SiP ₂ and LiSi ₂ P ₃
journal, September 2016