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Title: Materials Data on Ca3Ge2Au9 by Materials Project

Abstract

Ca3Au9Ge2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to twelve Au and three equivalent Ge atoms. There are a spread of Ca–Au bond distances ranging from 3.17–3.63 Å. There are two shorter (3.21 Å) and one longer (3.39 Å) Ca–Ge bond lengths. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight Au atoms. There are a spread of Ca–Au bond distances ranging from 3.10–3.30 Å. There are five inequivalent Au sites. In the first Au site, Au is bonded in a 12-coordinate geometry to two equivalent Ca, six Au, and one Ge atom. There are a spread of Au–Au bond distances ranging from 2.90–3.00 Å. The Au–Ge bond length is 2.78 Å. In the second Au site, Au is bonded in a 1-coordinate geometry to four Ca, five Au, and one Ge atom. There are one shorter (2.79 Å) and two longer (2.84 Å) Au–Au bond lengths. The Au–Ge bond length is 2.58 Å. In the third Au site, Au is bonded in a 10-coordinate geometry to four Ca, four Au, and twomore » equivalent Ge atoms. There are one shorter (2.93 Å) and one longer (3.04 Å) Au–Au bond lengths. Both Au–Ge bond lengths are 2.59 Å. In the fourth Au site, Au is bonded in a 1-coordinate geometry to four Ca, three Au, and one Ge atom. The Au–Ge bond length is 2.52 Å. In the fifth Au site, Au is bonded to four equivalent Ca and eight Au atoms to form face-sharing AuCa4Au8 cuboctahedra. Ge is bonded in a 4-coordinate geometry to three equivalent Ca and five Au atoms.« less

Publication Date:
Other Number(s):
mp-1214045
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ca3Ge2Au9; Au-Ca-Ge
OSTI Identifier:
1680530
DOI:
https://doi.org/10.17188/1680530

Citation Formats

The Materials Project. Materials Data on Ca3Ge2Au9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1680530.
The Materials Project. Materials Data on Ca3Ge2Au9 by Materials Project. United States. doi:https://doi.org/10.17188/1680530
The Materials Project. 2020. "Materials Data on Ca3Ge2Au9 by Materials Project". United States. doi:https://doi.org/10.17188/1680530. https://www.osti.gov/servlets/purl/1680530. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1680530,
title = {Materials Data on Ca3Ge2Au9 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca3Au9Ge2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to twelve Au and three equivalent Ge atoms. There are a spread of Ca–Au bond distances ranging from 3.17–3.63 Å. There are two shorter (3.21 Å) and one longer (3.39 Å) Ca–Ge bond lengths. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight Au atoms. There are a spread of Ca–Au bond distances ranging from 3.10–3.30 Å. There are five inequivalent Au sites. In the first Au site, Au is bonded in a 12-coordinate geometry to two equivalent Ca, six Au, and one Ge atom. There are a spread of Au–Au bond distances ranging from 2.90–3.00 Å. The Au–Ge bond length is 2.78 Å. In the second Au site, Au is bonded in a 1-coordinate geometry to four Ca, five Au, and one Ge atom. There are one shorter (2.79 Å) and two longer (2.84 Å) Au–Au bond lengths. The Au–Ge bond length is 2.58 Å. In the third Au site, Au is bonded in a 10-coordinate geometry to four Ca, four Au, and two equivalent Ge atoms. There are one shorter (2.93 Å) and one longer (3.04 Å) Au–Au bond lengths. Both Au–Ge bond lengths are 2.59 Å. In the fourth Au site, Au is bonded in a 1-coordinate geometry to four Ca, three Au, and one Ge atom. The Au–Ge bond length is 2.52 Å. In the fifth Au site, Au is bonded to four equivalent Ca and eight Au atoms to form face-sharing AuCa4Au8 cuboctahedra. Ge is bonded in a 4-coordinate geometry to three equivalent Ca and five Au atoms.},
doi = {10.17188/1680530},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}