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Title: Crystal structure and chemical bonding of novel Li-containing polar intermetallic compound La{sub 11}Li{sub 12}Ge{sub 16}

Abstract

A novel Li-containing polar intermetallic compound La{sub 11}Li{sub 12}Ge{sub 16} has been synthesized using the high-temperature reaction method and characterized by both powder and single-crystal X-ray diffractions. The title compound crystallized in the orthorhombic crystal system (space group Immm, Z=2, Pearson symbol oI78) with fifteen crystallographically unique atomic positions in the asymmetric unit, and the lattice parameters are refined as a=4.5244(4) A, b=6.9932(6) A, and c=53.043(5) A. The complex crystal structure of the title compound can be described as a 2:1 intergrowth of two closely related compounds: La{sub 2}Li{sub 2}Ge{sub 3} (Ce{sub 2}Li{sub 2}Ge{sub 3}-type) and La{sub 3}Li{sub 4}Ge{sub 4} (Zr{sub 3}Cu{sub 4}Si{sub 4}-type) acting like 'building-blocks' along the c-axis. Six La sites are categorized into three distinct types based on the local coordination environment showing the coordination numbers of 12-14. Three unique Li sites are placed in the centers of local tetrahedra formed by four Ge atoms which eventually construct Ge{sub 2} dimers or 1-dimensional cis-/trans-Ge chains. Theoretical investigations using the tight-binding linear muffin-tin orbital (LMTO) method provide rationales for an improved structural stability and for unique local coordination geometries established by anionic elements including [LiGe{sub 4}] tetrahedra, cis-/trans-Ge chain and Ge{sub 2} dimers. - Graphical abstract: Reported ismore » a novel ternary Li-containing polar intermetallic compound La{sub 11}Li{sub 12}Ge{sub 16}. The complex crystal structure can be viewed as a simple combination of two closely related known compounds acting as 'building-blocks', La{sub 2}Li{sub 2}G{sub 3} and La{sub 3}Li{sub 4}Ge{sub 4}, in a 2:1 stoichiometric ratio. Highlights: Black-Right-Pointing-Pointer A novel Li-containing polar intermetallic compound La{sub 11}Li{sub 12}Ge{sub 16} was synthesized. Black-Right-Pointing-Pointer The complex crystal structure was easily explained as a combination of two known compounds. Black-Right-Pointing-Pointer Theoretical calculations indicated that the Fermi level was located near the pseudogap.« less

Authors:
; ; ;  [1];  [1]
  1. Department of Chemistry, Chungbuk National University, Cheongju, 410 Seungbong-ro Heungduk-gu Chungbuk 361-763 (Korea, Republic of)
Publication Date:
OSTI Identifier:
22149980
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Solid State Chemistry; Journal Volume: 196; Other Information: Copyright (c) 2012 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; CHEMICAL BONDS; ELECTRONIC STRUCTURE; FERMI LEVEL; INTERMETALLIC COMPOUNDS; LATTICE PARAMETERS; MONOCRYSTALS; MUFFIN-TIN POTENTIAL; ORTHORHOMBIC LATTICES; POWDERS; SPACE GROUPS; TETRAGONAL LATTICES; X-RAY DIFFRACTION

Citation Formats

Jung, Yaho, Nam, Gnu, Jeon, Jieun, Kim, Youngjo, and You, Tae-Soo, E-mail: tsyou@chungbuk.ac.kr. Crystal structure and chemical bonding of novel Li-containing polar intermetallic compound La{sub 11}Li{sub 12}Ge{sub 16}. United States: N. p., 2012. Web. doi:10.1016/J.JSSC.2012.07.034.
Jung, Yaho, Nam, Gnu, Jeon, Jieun, Kim, Youngjo, & You, Tae-Soo, E-mail: tsyou@chungbuk.ac.kr. Crystal structure and chemical bonding of novel Li-containing polar intermetallic compound La{sub 11}Li{sub 12}Ge{sub 16}. United States. doi:10.1016/J.JSSC.2012.07.034.
Jung, Yaho, Nam, Gnu, Jeon, Jieun, Kim, Youngjo, and You, Tae-Soo, E-mail: tsyou@chungbuk.ac.kr. Sat . "Crystal structure and chemical bonding of novel Li-containing polar intermetallic compound La{sub 11}Li{sub 12}Ge{sub 16}". United States. doi:10.1016/J.JSSC.2012.07.034.
@article{osti_22149980,
title = {Crystal structure and chemical bonding of novel Li-containing polar intermetallic compound La{sub 11}Li{sub 12}Ge{sub 16}},
author = {Jung, Yaho and Nam, Gnu and Jeon, Jieun and Kim, Youngjo and You, Tae-Soo, E-mail: tsyou@chungbuk.ac.kr},
abstractNote = {A novel Li-containing polar intermetallic compound La{sub 11}Li{sub 12}Ge{sub 16} has been synthesized using the high-temperature reaction method and characterized by both powder and single-crystal X-ray diffractions. The title compound crystallized in the orthorhombic crystal system (space group Immm, Z=2, Pearson symbol oI78) with fifteen crystallographically unique atomic positions in the asymmetric unit, and the lattice parameters are refined as a=4.5244(4) A, b=6.9932(6) A, and c=53.043(5) A. The complex crystal structure of the title compound can be described as a 2:1 intergrowth of two closely related compounds: La{sub 2}Li{sub 2}Ge{sub 3} (Ce{sub 2}Li{sub 2}Ge{sub 3}-type) and La{sub 3}Li{sub 4}Ge{sub 4} (Zr{sub 3}Cu{sub 4}Si{sub 4}-type) acting like 'building-blocks' along the c-axis. Six La sites are categorized into three distinct types based on the local coordination environment showing the coordination numbers of 12-14. Three unique Li sites are placed in the centers of local tetrahedra formed by four Ge atoms which eventually construct Ge{sub 2} dimers or 1-dimensional cis-/trans-Ge chains. Theoretical investigations using the tight-binding linear muffin-tin orbital (LMTO) method provide rationales for an improved structural stability and for unique local coordination geometries established by anionic elements including [LiGe{sub 4}] tetrahedra, cis-/trans-Ge chain and Ge{sub 2} dimers. - Graphical abstract: Reported is a novel ternary Li-containing polar intermetallic compound La{sub 11}Li{sub 12}Ge{sub 16}. The complex crystal structure can be viewed as a simple combination of two closely related known compounds acting as 'building-blocks', La{sub 2}Li{sub 2}G{sub 3} and La{sub 3}Li{sub 4}Ge{sub 4}, in a 2:1 stoichiometric ratio. Highlights: Black-Right-Pointing-Pointer A novel Li-containing polar intermetallic compound La{sub 11}Li{sub 12}Ge{sub 16} was synthesized. Black-Right-Pointing-Pointer The complex crystal structure was easily explained as a combination of two known compounds. Black-Right-Pointing-Pointer Theoretical calculations indicated that the Fermi level was located near the pseudogap.},
doi = {10.1016/J.JSSC.2012.07.034},
journal = {Journal of Solid State Chemistry},
number = ,
volume = 196,
place = {United States},
year = {Sat Dec 15 00:00:00 EST 2012},
month = {Sat Dec 15 00:00:00 EST 2012}
}