Structure-Composition Subtleties in NaZn13-type Derivatives of Sr/Ca(AuxAl1–x)12–13

Pham, Joyce; Palasyuk, Andriy; Miller, Gordon J.

doi:10.1002/zaac.202000329

Title: Structure-Composition Subtleties in NaZn₁₃-type Derivatives of Sr/Ca(Au_xAl_1–x)_12–13

Abstract

In the ternary (Sr/Ca)-Au-Al phase space for 5–8 at % Sr/Ca and nearly equimolar mixture of Au and Al, five new NaZn₁₃-derivatives Sr/Ca(Au_xAl_1–x)_12–13 were discovered and their atomic site preferences and electronic structures were studied: (1) at higher Au content, cubic SrAuxAl_13–x[7.24(2) ≥ x ≥ 6.68(2)] shows no obvious atomic site preferences; (2) at lower Au content, tetragonal SrAu_xAl_13–x [6.59(1) ≥ x ≥ 6.35(3)] shows icosahedra exclusively centered by Al and preferential atomic arrangements to maximize the number of Au–Al (or Al-rich) shortest distances; (3) a monoclinic SrAu_6.10(3)Al_6.40 compound was uncovered from studies of a single crystal specimen with problematic refinement issues but more detailed powder X-ray diffraction analysis which suggest even more pronounced geometric distortion from the NaZn₁₃-type structure as well as preferential arrangements for Au–Al nearest contacts; (4) tetragonal SrAu_5.75(2)Al_6.25 with all empty icosahedra; and (5) orthorhombic CaAu_6.09(2)Al_6.01(1) with icosahedra that are half empty and half partially occupied by Al. Electronic DOS and COHP curves were used to rationalize the structural depiction of Sr/Ca(Au_xAl_1–x)_12–13 as icosahedra packing of (Au_xAl_1–x)_12–13 with voids filled by the electropositive Sr/Ca.

Authors:

Pham, Joyce ^[1]; Palasyuk, Andriy ^[1]; Miller, Gordon J. ^[2]

Iowa State Univ., Ames, IA (United States)
Iowa State Univ., Ames, IA (United States); Ames Lab., Ames, IA (United States)

Publication Date:: Wed Oct 14 00:00:00 EDT 2020

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

Sponsoring Org.:: USDOE; National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division

OSTI Identifier:: 1734521

Report Number(s):: IS-J-10,369
Journal ID: ISSN 0044-2313

Grant/Contract Number:: AC02-07CH11358; NSF-DMR-10-05765

Resource Type:: Accepted Manuscript

Journal Name:: Zeitschrift fuer Anorganische und Allgemeine Chemie

Additional Journal Information:: Journal Volume: 647; Journal Issue: 2-3; Journal ID: ISSN 0044-2313

Publisher:: Wiley

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Polar intermetallics; NaZn13; Gold; Aluminum; Atomic site preference; Coloring problem; Chemical pressure

Citation Formats


                    Pham, Joyce, Palasyuk, Andriy, and Miller, Gordon J. Structure-Composition Subtleties in NaZn13-type Derivatives of Sr/Ca(AuxAl1–x)12–13.  United States: N. p., 2020. 
Web.  doi:10.1002/zaac.202000329.

Copy to clipboard


                    Pham, Joyce, Palasyuk, Andriy, & Miller, Gordon J. Structure-Composition Subtleties in NaZn13-type Derivatives of Sr/Ca(AuxAl1–x)12–13.  United States.  https://doi.org/10.1002/zaac.202000329

Copy to clipboard


                    Pham, Joyce, Palasyuk, Andriy, and Miller, Gordon J. Wed .  
"Structure-Composition Subtleties in NaZn13-type Derivatives of Sr/Ca(AuxAl1–x)12–13".  United States.  https://doi.org/10.1002/zaac.202000329.  https://www.osti.gov/servlets/purl/1734521.

Copy to clipboard


                    
@article{osti_1734521,

  title        = {Structure-Composition Subtleties in NaZn13-type Derivatives of Sr/Ca(AuxAl1–x)12–13},

  author       = {Pham, Joyce and Palasyuk, Andriy and Miller, Gordon J.},

  abstractNote = {In the ternary (Sr/Ca)-Au-Al phase space for 5–8 at % Sr/Ca and nearly equimolar mixture of Au and Al, five new NaZn13-derivatives Sr/Ca(AuxAl1–x)12–13 were discovered and their atomic site preferences and electronic structures were studied: (1) at higher Au content, cubic SrAuxAl13–x [7.24(2) ≥ x ≥ 6.68(2)] shows no obvious atomic site preferences; (2) at lower Au content, tetragonal SrAuxAl13–x [6.59(1) ≥ x ≥ 6.35(3)] shows icosahedra exclusively centered by Al and preferential atomic arrangements to maximize the number of Au–Al (or Al-rich) shortest distances; (3) a monoclinic SrAu6.10(3)Al6.40 compound was uncovered from studies of a single crystal specimen with problematic refinement issues but more detailed powder X-ray diffraction analysis which suggest even more pronounced geometric distortion from the NaZn13-type structure as well as preferential arrangements for Au–Al nearest contacts; (4) tetragonal SrAu5.75(2)Al6.25 with all empty icosahedra; and (5) orthorhombic CaAu6.09(2)Al6.01(1) with icosahedra that are half empty and half partially occupied by Al. Electronic DOS and COHP curves were used to rationalize the structural depiction of Sr/Ca(AuxAl1–x)12–13 as icosahedra packing of (AuxAl1–x)12–13 with voids filled by the electropositive Sr/Ca.},

  doi          = {10.1002/zaac.202000329},

  journal      = {Zeitschrift fuer Anorganische und Allgemeine Chemie},

  number       = 2-3,

  volume       = 647,

  place        = {United States},

  year         = {Wed Oct 14 00:00:00 EDT 2020},

  month        = {Wed Oct 14 00:00:00 EDT 2020}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Accepted Manuscript (DOE)

Publisher's Version of Record

https://doi.org/10.1002/zaac.202000329

Other availability

Search WorldCat to find libraries that may hold this journal

Save / Share:

Export Metadata

Save to My Library

Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
DOI: 10.1103/PhysRevLett.77.3865

The structural significance of the number of skeletal bonding electron-pairs in carboranes, the higher boranes and borane anions, and various transition-metal carbonyl cluster compounds
journal, January 1971

Wade, K.
Journal of the Chemical Society D: Chemical Communications, Issue 15
DOI: 10.1039/c29710000792

Minimal basis sets in the linear muffin-tin orbital method: Application to the diamond-structure crystals C, Si, and Ge
journal, August 1986

Lambrecht, Walter R. L.; Andersen, O. K.
Physical Review B, Vol. 34, Issue 4
DOI: 10.1103/PhysRevB.34.2439

Zur kenntnis der ternären aluminide Ba5Cu1,9Al3,1, BaAg2,4Al2,6, Ba16Ag7Al27 und Ba3Ag14,6Al6,4
journal, June 1991

Cordier, Gerhard; Röhr, Caroline
Journal of the Less Common Metals, Vol. 170, Issue 2
DOI: 10.1016/0022-5088(91)90337-4

Cation-Poor Complex Metallic Alloys in Ba(Eu)–Au–Al(Ga) Systems: Identifying the Keys that Control Structural Arrangements and Atom Distributions at the Atomic Level
journal, October 2015

Smetana, Volodymyr; Steinberg, Simon; Mudryk, Yaroslav
Inorganic Chemistry, Vol. 54, Issue 21
DOI: 10.1021/acs.inorgchem.5b01633

A technique for relativistic spin-polarised calculations
journal, August 1977

Koelling, D. D.; Harmon, B. N.
Journal of Physics C: Solid State Physics, Vol. 10, Issue 16
DOI: 10.1088/0022-3719/10/16/019

An empirical correction for absorption anisotropy
journal, January 1995

Blessing, R. H.
Acta Crystallographica Section A Foundations of Crystallography, Vol. 51, Issue 1
DOI: 10.1107/S0108767394005726

Compositional evolution of the NaZn ₁₃ structure motif in the systems La–Ni–Ga and Ce–Ni–Ga
journal, January 2018

Prots, Yurii; Vasylechko, Leonid; Carrillo-Cabrera, Wilder
Dalton Transactions, Vol. 47, Issue 37
DOI: 10.1039/C8DT02273A

Projector augmented-wave method
journal, December 1994

Blöchl, P. E.
Physical Review B, Vol. 50, Issue 24, p. 17953-17979
DOI: 10.1103/PhysRevB.50.17953

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Kresse, G.; Furthmüller, J.
Computational Materials Science, Vol. 6, Issue 1, p. 15-50
DOI: 10.1016/0927-0256(96)00008-0

Topological charge stabilization
journal, April 1983

Gimarc, Benjamin M.
Journal of the American Chemical Society, Vol. 105, Issue 7
DOI: 10.1021/ja00345a053

Turning Gold into “Diamond”: A Family of Hexagonal Diamond-Type Au-Frameworks Interconnected by Triangular Clusters in the Sr–Al–Au System
journal, February 2014

Palasyuk, Andriy; Grin, Yuri; Miller, Gordon J.
Journal of the American Chemical Society, Vol. 136, Issue 8
DOI: 10.1021/ja411150e

Heteroleptic Dipyrrin/Bipyridine Complexes of Ruthenium(II)
journal, January 2009

Smalley, Serena J.; Waterland, Mark R.; Telfer, Shane G.
Inorganic Chemistry, Vol. 48, Issue 1
DOI: 10.1021/ic8016497

Linking Intermetallics and Zintl Compounds: An Investigation of Ternary Trielides (Al, Ga, In) Forming the NaZn ₁₃ Structure Type
journal, February 1999

Nordell, Karen J.; Miller, Gordon J.
Inorganic Chemistry, Vol. 38, Issue 3
DOI: 10.1021/ic980772k

Zintl Phases: Transitions between Metallic and Ionic Bonding
journal, September 1973

Schäfer, Herbert; Eisenmann, Brigitte; Müller, Wiking
Angewandte Chemie International Edition in English, Vol. 12, Issue 9
DOI: 10.1002/anie.197306941

Absolute electronegativity and hardness: application to inorganic chemistry
journal, February 1988

Pearson, Ralph G.
Inorganic Chemistry, Vol. 27, Issue 4
DOI: 10.1021/ic00277a030

Crystal orbital Hamilton populations (COHP): energy-resolved visualization of chemical bonding in solids based on density-functional calculations
journal, August 1993

Dronskowski, Richard; Bloechl, Peter E.
The Journal of Physical Chemistry, Vol. 97, Issue 33
DOI: 10.1021/j100135a014

The Physics of the Hume-Rothery Electron Concentration Rule
journal, January 2017

Mizutani, Uichiro; Sato, Hirokazu
Crystals, Vol. 7, Issue 1
DOI: 10.3390/cryst7010009

Kristallstruktur von AuAl
journal, November 1970

Frank, K.; Schubert, K.
Journal of the Less Common Metals, Vol. 22, Issue 3
DOI: 10.1016/0022-5088(70)90085-8

Quantitative Advances in the Zintl–Klemm Formalism
book, October 2010

Miller, Gordon J.; Schmidt, Michael W.; Wang, Fei
Zintl Phases
DOI: 10.1007/430_2010_24

The crystal structures of SrZn5 and BaZn5
journal, April 1956

Baenziger, N. C.; Conant, J. W.
Acta Crystallographica, Vol. 9, Issue 4
DOI: 10.1107/S0365110X56001066

Ab initiomolecular dynamics for liquid metals
journal, January 1993

Kresse, G.; Hafner, J.
Physical Review B, Vol. 47, Issue 1, p. 558-561
DOI: 10.1103/PhysRevB.47.558

An Application of the “Coloring Problem”: Structure−Composition−Bonding Relationships in the Magnetocaloric Materials LaFe ₁₃ _- _x Si _x
journal, January 2008

Han, Mi-Kyung; Miller, Gordon J.
Inorganic Chemistry, Vol. 47, Issue 2
DOI: 10.1021/ic701311b

A local exchange-correlation potential for the spin polarized case. i
journal, July 1972

Barth, U. von; Hedin, L.
Journal of Physics C: Solid State Physics, Vol. 5, Issue 13
DOI: 10.1088/0022-3719/5/13/012

A profile refinement method for nuclear and magnetic structures
journal, June 1969

Rietveld, H. M.
Journal of Applied Crystallography, Vol. 2, Issue 2, p. 65-71
DOI: 10.1107/S0021889869006558

POWDER CELL – a program for the representation and manipulation of crystal structures and calculation of the resulting X-ray powder patterns
journal, June 1996

Kraus, W.; Nolze, G.
Journal of Applied Crystallography, Vol. 29, Issue 3, p. 301-303
DOI: 10.1107/S0021889895014920

Binary icosahedral clusters: Atom and electron counting rules
journal, August 1993

Teo, Boon K.; Zhang, Hong; Kean, Yin
The Journal of Chemical Physics, Vol. 99, Issue 4
DOI: 10.1063/1.465200

Synthesis, Structure, and Physical Properties of Ln (Cu,Al,Ga) _{13– x} ( Ln = La–Pr, and Eu) and Eu(Cu,Al) _{13– x}
journal, September 2012

Phelan, W. Adam; Kangas, Michael J.; McCandless, Gregory T.
Inorganic Chemistry, Vol. 51, Issue 19
DOI: 10.1021/ic301024t

Similar Records in DOE PAGES and OSTI.GOV collections:

From NaZn₄Sb₃ to HT-Na_1–xZn_4–ySb₃ : Panoramic Hydride Synthesis, Structural Diversity, and Thermoelectric Properties

Journal Article Gvozdetskyi, Volodymyr ; Owens-Baird, Bryan ; Hong, Sangki ; ... - Chemistry of Materials

Two new sodium zinc antimonides NaZn₄Sb₃ andmore »« less
Cited by 11
https://doi.org/10.1021/acs.chemmater.9b02239

Full Text Available
From Quasicrystals to Crystals with Interpenetrating Icosahedra in Ca–Au–Al: In Situ Variable-Temperature Transformation

Journal Article Pham, Joyce ; Meng, Fanqiang ; Lynn, Matthew J. ; ... - Journal of the American Chemical Society

The irreversible transformation from an icosahedral quasicrystal (i-QC) CaAu_4.39Al_1.61 to its cubic 2/1 crystalline approximant (CA) Ca₁₃Au_56.31(3)Al_21.69 (CaAu_4.33(1)Al1.67, Pamore »« less
Cited by 5
https://doi.org/10.1021/jacs.7b10358

Full Text Available
(Ca/Sr)Au{sub x}Cd{sub 1-x}: Stacking variants of the CrB-FeB series

Journal Article Harms, Wiebke ; Duerr, Ines ; Daub, Michael ; ... - Journal of Solid State Chemistry

The structural chemistry of binary 1:1 alkaline earth metallides A{sup II}M (M=p-block or late transition element) is dominated by planar M zig-zag chains, which are stacked in different orientations (CrB (c) to FeB (h) type) and with variable stacking distances (types I and II). As a case study of the electronic influences, the substitution of Au against Cd in the respective Ca and Sr aurides was examined by means of experimental, crystallographic and computational methods. Starting from CaAu, up to 11% of Au can be substituted by Cd without a change in the CrB structure type (orthorhombic, space group Cmcm,more »« less
https://doi.org/10.1016/j.jssc.2009.10.027
New tetragonal derivatives of cubic NaZn{sub 13}-type structure: RNi{sub 6}Si{sub 6} compounds, crystal structure and magnetic ordering (R=Y, La, Ce, Sm, Gd–Yb)

Journal Article Pani, M. ; Manfrinetti, P. ; Provino, A. ; ... - Journal of Solid State Chemistry

Novel RNi{sub 6}Si{sub 6} compounds adopt the new CeNi{sub 6}Si{sub 6}-type structure for R=La–Ce (tP52, space group P4/nbm N 125-1) and new YNi{sub 6}Si{sub 6}-type structure for R=Y, Sm, Gd–Yb (tP52, space group P4{sup ¯}b2N 117) that are tetragonal derivative of NaZn{sub 13}-type structure, like LaCo{sub 9}Si{sub 4}-type. The CeNi{sub 6}Si{sub 6}, GdNi{sub 6}Si{sub 6}, TbNi{sub 6}Si{sub 6}, DyNi{sub 6}Si{sub 6} and HoNi{sub 6}Si{sub 6} compounds are Curie–Weiss paramagnets down to ∼30 K, and do not order magnetically down to 5 K. However, the inverse paramagnetic susceptibility of LaNi{sub 6}Si{sub 6} does not follow Curie–Weiss law. The DyNi{sub 6}Si{sub 6}more »« less
https://doi.org/10.1016/J.JSSC.2013.10.046
An Icosahedral Quasicrystal and Its 1/0 Crystalline Approximant in the Ca–Au–Al System

Journal Article Pham, Joyce ; Kreyssig, Andreas ; Goldman, Alan I. ; ... - Inorganic Chemistry

A new icosahedral quasicrystalline phase, CaAu_4.5–xAl_1.5+x [0.11 ≤ x ≤ 0.40(6); CaAu_4.4Al_1.6, a_QC = 5.383(4) Å, and Pm35], and its lowest-order 1/0 cubic crystalline approximant phase, CaAu_3+xAl_1–x [0 ≤ x ≤ 0.31(1); a = 9.0766(5)–9.1261(8) Å, Pa3(No. 205), and Pearson symbol cP40], have been discovered in the Ca-poor region of the Ca–Au–Al system. In the crystalline approximant, eight [Au_3–xAl_1+x] tetrahedra fill the unit cell, and each tetrahedron is surrounded by four Ca atoms, thus forming a three-dimensional network of {Ca_4/4[Au_3–xAl_1+x]} tetrahedral stars. Here, a computational study of Au and Al site preferences concurs with the experimental results, which indicate amore »« less
Cited by 6
https://doi.org/10.1021/acs.inorgchem.6b01636

Full Text Available

Other research related to this record:

CSD 2062144: Experimental Crystal Structure Determination
dataset, January 2021

Joyce, Pham,; Andriy, Palasyuk,; J., Miller, Gordon
FIZ Karlsruhe - Leibniz Institute for Information Infrastructure
DOI: 10.25505/fiz.icsd.cc276ts2
This dataset is a supplement to the current record

CSD 2062145: Experimental Crystal Structure Determination
dataset, January 2021

Joyce, Pham,; Andriy, Palasyuk,; J., Miller, Gordon
FIZ Karlsruhe - Leibniz Institute for Information Infrastructure
DOI: 10.25505/fiz.icsd.cc276tt3
This dataset is a supplement to the current record

CSD 2062146: Experimental Crystal Structure Determination
dataset, January 2021

Joyce, Pham,; Andriy, Palasyuk,; J., Miller, Gordon
FIZ Karlsruhe - Leibniz Institute for Information Infrastructure
DOI: 10.25505/fiz.icsd.cc276tv4
This dataset is a supplement to the current record

CSD 2062147: Experimental Crystal Structure Determination
dataset, January 2021

Joyce, Pham,; Andriy, Palasyuk,; J., Miller, Gordon
FIZ Karlsruhe - Leibniz Institute for Information Infrastructure
DOI: 10.25505/fiz.icsd.cc276tw5
This dataset is a supplement to the current record

CSD 2062148: Experimental Crystal Structure Determination
dataset, January 2021

Joyce, Pham,; Andriy, Palasyuk,; J., Miller, Gordon
FIZ Karlsruhe - Leibniz Institute for Information Infrastructure
DOI: 10.25505/fiz.icsd.cc276tx6
This dataset is a supplement to the current record

CSD 2062149: Experimental Crystal Structure Determination
dataset, January 2021

Joyce, Pham,; Andriy, Palasyuk,; J., Miller, Gordon
FIZ Karlsruhe - Leibniz Institute for Information Infrastructure
DOI: 10.25505/fiz.icsd.cc276ty7
This dataset is a supplement to the current record

Similar Records
Related Works
dataset (6)

Title: Structure-Composition Subtleties in NaZn13-type Derivatives of Sr/Ca(AuxAl1–x)12–13

Abstract

Citation Formats

Generalized Gradient Approximation Made Simple journal, October 1996

The structural significance of the number of skeletal bonding electron-pairs in carboranes, the higher boranes and borane anions, and various transition-metal carbonyl cluster compounds journal, January 1971

Minimal basis sets in the linear muffin-tin orbital method: Application to the diamond-structure crystals C, Si, and Ge journal, August 1986

Zur kenntnis der ternären aluminide Ba5Cu1,9Al3,1, BaAg2,4Al2,6, Ba16Ag7Al27 und Ba3Ag14,6Al6,4 journal, June 1991

Cation-Poor Complex Metallic Alloys in Ba(Eu)–Au–Al(Ga) Systems: Identifying the Keys that Control Structural Arrangements and Atom Distributions at the Atomic Level journal, October 2015

A technique for relativistic spin-polarised calculations journal, August 1977

An empirical correction for absorption anisotropy journal, January 1995

Compositional evolution of the NaZn 13 structure motif in the systems La–Ni–Ga and Ce–Ni–Ga journal, January 2018

Projector augmented-wave method journal, December 1994

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal, July 1996

Topological charge stabilization journal, April 1983

Turning Gold into “Diamond”: A Family of Hexagonal Diamond-Type Au-Frameworks Interconnected by Triangular Clusters in the Sr–Al–Au System journal, February 2014

Heteroleptic Dipyrrin/Bipyridine Complexes of Ruthenium(II) journal, January 2009

Linking Intermetallics and Zintl Compounds: An Investigation of Ternary Trielides (Al, Ga, In) Forming the NaZn 13 Structure Type journal, February 1999

Zintl Phases: Transitions between Metallic and Ionic Bonding journal, September 1973

Absolute electronegativity and hardness: application to inorganic chemistry journal, February 1988

Crystal orbital Hamilton populations (COHP): energy-resolved visualization of chemical bonding in solids based on density-functional calculations journal, August 1993

The Physics of the Hume-Rothery Electron Concentration Rule journal, January 2017

Kristallstruktur von AuAl journal, November 1970

Quantitative Advances in the Zintl–Klemm Formalism book, October 2010

The crystal structures of SrZn5 and BaZn5 journal, April 1956

Ab initiomolecular dynamics for liquid metals journal, January 1993

An Application of the “Coloring Problem”: Structure−Composition−Bonding Relationships in the Magnetocaloric Materials LaFe 13 - x Si x journal, January 2008

A local exchange-correlation potential for the spin polarized case. i journal, July 1972

A profile refinement method for nuclear and magnetic structures journal, June 1969

POWDER CELL – a program for the representation and manipulation of crystal structures and calculation of the resulting X-ray powder patterns journal, June 1996

Binary icosahedral clusters: Atom and electron counting rules journal, August 1993

Synthesis, Structure, and Physical Properties of Ln (Cu,Al,Ga) 13– x ( Ln = La–Pr, and Eu) and Eu(Cu,Al) 13– x journal, September 2012

Title: Structure-Composition Subtleties in NaZn₁₃-type Derivatives of Sr/Ca(Au_xAl_1–x)_12–13

Generalized Gradient Approximation Made Simple
journal, October 1996

The structural significance of the number of skeletal bonding electron-pairs in carboranes, the higher boranes and borane anions, and various transition-metal carbonyl cluster compounds
journal, January 1971

Minimal basis sets in the linear muffin-tin orbital method: Application to the diamond-structure crystals C, Si, and Ge
journal, August 1986

Zur kenntnis der ternären aluminide Ba5Cu1,9Al3,1, BaAg2,4Al2,6, Ba16Ag7Al27 und Ba3Ag14,6Al6,4
journal, June 1991

Cation-Poor Complex Metallic Alloys in Ba(Eu)–Au–Al(Ga) Systems: Identifying the Keys that Control Structural Arrangements and Atom Distributions at the Atomic Level
journal, October 2015

A technique for relativistic spin-polarised calculations
journal, August 1977

An empirical correction for absorption anisotropy
journal, January 1995

Compositional evolution of the NaZn ₁₃ structure motif in the systems La–Ni–Ga and Ce–Ni–Ga
journal, January 2018

Projector augmented-wave method
journal, December 1994

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Topological charge stabilization
journal, April 1983

Turning Gold into “Diamond”: A Family of Hexagonal Diamond-Type Au-Frameworks Interconnected by Triangular Clusters in the Sr–Al–Au System
journal, February 2014

Heteroleptic Dipyrrin/Bipyridine Complexes of Ruthenium(II)
journal, January 2009

Linking Intermetallics and Zintl Compounds: An Investigation of Ternary Trielides (Al, Ga, In) Forming the NaZn ₁₃ Structure Type
journal, February 1999

Zintl Phases: Transitions between Metallic and Ionic Bonding
journal, September 1973

Absolute electronegativity and hardness: application to inorganic chemistry
journal, February 1988

Crystal orbital Hamilton populations (COHP): energy-resolved visualization of chemical bonding in solids based on density-functional calculations
journal, August 1993

The Physics of the Hume-Rothery Electron Concentration Rule
journal, January 2017

Kristallstruktur von AuAl
journal, November 1970

Quantitative Advances in the Zintl–Klemm Formalism
book, October 2010

The crystal structures of SrZn5 and BaZn5
journal, April 1956

Ab initiomolecular dynamics for liquid metals
journal, January 1993

An Application of the “Coloring Problem”: Structure−Composition−Bonding Relationships in the Magnetocaloric Materials LaFe ₁₃ _- _x Si _x
journal, January 2008

A local exchange-correlation potential for the spin polarized case. i
journal, July 1972

A profile refinement method for nuclear and magnetic structures
journal, June 1969

POWDER CELL – a program for the representation and manipulation of crystal structures and calculation of the resulting X-ray powder patterns
journal, June 1996

Binary icosahedral clusters: Atom and electron counting rules
journal, August 1993

Synthesis, Structure, and Physical Properties of Ln (Cu,Al,Ga) _{13– x} ( Ln = La–Pr, and Eu) and Eu(Cu,Al) _{13– x}
journal, September 2012