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Title: Materials Data on Ca3Ge4Au7 by Materials Project

Abstract

Ca3Au7Ge4 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to six Au and six Ge atoms. There are two shorter (3.10 Å) and four longer (3.31 Å) Ca–Au bond lengths. There are two shorter (3.17 Å) and four longer (3.57 Å) Ca–Ge bond lengths. In the second Ca site, Ca is bonded in a 4-coordinate geometry to nine Au and six Ge atoms. There are a spread of Ca–Au bond distances ranging from 3.14–3.45 Å. There are a spread of Ca–Ge bond distances ranging from 3.19–3.55 Å. There are five inequivalent Au sites. In the first Au site, Au is bonded in a 3-coordinate geometry to four Ca, one Au, and three Ge atoms. The Au–Au bond length is 3.00 Å. There are one shorter (2.55 Å) and two longer (2.74 Å) Au–Ge bond lengths. In the second Au site, Au is bonded in a 12-coordinate geometry to two equivalent Ca, six Au, and two equivalent Ge atoms. There are four shorter (2.92 Å) and two longer (2.97 Å) Au–Au bond lengths. Both Au–Ge bond lengths are 2.84 Å.more » In the third Au site, Au is bonded in a 10-coordinate geometry to four Ca, four Au, and two equivalent Ge atoms. The Au–Au bond length is 2.95 Å. Both Au–Ge bond lengths are 2.60 Å. In the fourth Au site, Au is bonded in a 6-coordinate geometry to two equivalent Ca, two equivalent Au, and four equivalent Ge atoms. Both Au–Au bond lengths are 2.92 Å. All Au–Ge bond lengths are 2.89 Å. In the fifth Au site, Au is bonded to four equivalent Ca, six Au, and two equivalent Ge atoms to form distorted face-sharing AuCa4Ge2Au6 cuboctahedra. Both Au–Ge bond lengths are 2.83 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to four Ca, five Au, and one Ge atom. The Ge–Ge bond length is 2.66 Å. In the second Ge site, Ge is bonded in a 3-coordinate geometry to five Ca, four Au, and one Ge atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1214019
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ca3Ge4Au7; Au-Ca-Ge
OSTI Identifier:
1679385
DOI:
https://doi.org/10.17188/1679385

Citation Formats

The Materials Project. Materials Data on Ca3Ge4Au7 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1679385.
The Materials Project. Materials Data on Ca3Ge4Au7 by Materials Project. United States. doi:https://doi.org/10.17188/1679385
The Materials Project. 2019. "Materials Data on Ca3Ge4Au7 by Materials Project". United States. doi:https://doi.org/10.17188/1679385. https://www.osti.gov/servlets/purl/1679385. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1679385,
title = {Materials Data on Ca3Ge4Au7 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca3Au7Ge4 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to six Au and six Ge atoms. There are two shorter (3.10 Å) and four longer (3.31 Å) Ca–Au bond lengths. There are two shorter (3.17 Å) and four longer (3.57 Å) Ca–Ge bond lengths. In the second Ca site, Ca is bonded in a 4-coordinate geometry to nine Au and six Ge atoms. There are a spread of Ca–Au bond distances ranging from 3.14–3.45 Å. There are a spread of Ca–Ge bond distances ranging from 3.19–3.55 Å. There are five inequivalent Au sites. In the first Au site, Au is bonded in a 3-coordinate geometry to four Ca, one Au, and three Ge atoms. The Au–Au bond length is 3.00 Å. There are one shorter (2.55 Å) and two longer (2.74 Å) Au–Ge bond lengths. In the second Au site, Au is bonded in a 12-coordinate geometry to two equivalent Ca, six Au, and two equivalent Ge atoms. There are four shorter (2.92 Å) and two longer (2.97 Å) Au–Au bond lengths. Both Au–Ge bond lengths are 2.84 Å. In the third Au site, Au is bonded in a 10-coordinate geometry to four Ca, four Au, and two equivalent Ge atoms. The Au–Au bond length is 2.95 Å. Both Au–Ge bond lengths are 2.60 Å. In the fourth Au site, Au is bonded in a 6-coordinate geometry to two equivalent Ca, two equivalent Au, and four equivalent Ge atoms. Both Au–Au bond lengths are 2.92 Å. All Au–Ge bond lengths are 2.89 Å. In the fifth Au site, Au is bonded to four equivalent Ca, six Au, and two equivalent Ge atoms to form distorted face-sharing AuCa4Ge2Au6 cuboctahedra. Both Au–Ge bond lengths are 2.83 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to four Ca, five Au, and one Ge atom. The Ge–Ge bond length is 2.66 Å. In the second Ge site, Ge is bonded in a 3-coordinate geometry to five Ca, four Au, and one Ge atom.},
doi = {10.17188/1679385},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}