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Title: Materials Data on Ca4Ni4Ge3 by Materials Project

Abstract

Ca4Ni4Ge3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to four equivalent Ni and five Ge atoms. All Ca–Ni bond lengths are 3.07 Å. There are a spread of Ca–Ge bond distances ranging from 2.93–3.23 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to four Ni and five Ge atoms. There are a spread of Ca–Ni bond distances ranging from 2.91–3.04 Å. There are a spread of Ca–Ge bond distances ranging from 3.03–3.38 Å. In the third Ca site, Ca is bonded in a 2-coordinate geometry to eight Ni and six equivalent Ge atoms. There are a spread of Ca–Ni bond distances ranging from 2.91–3.27 Å. There are two shorter (3.41 Å) and four longer (3.52 Å) Ca–Ge bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to four Ca, three Ni, and three equivalent Ge atoms. There are one shorter (2.49 Å) and two longer (2.52 Å) Ni–Ni bond lengths. There are one shorter (2.40 Å) and two longer (2.41 Å) Ni–Gemore » bond lengths. In the second Ni site, Ni is bonded in a 10-coordinate geometry to six Ca, one Ni, and three Ge atoms. There are two shorter (2.45 Å) and one longer (2.47 Å) Ni–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Ca and two equivalent Ni atoms. In the second Ge site, Ge is bonded in a 12-coordinate geometry to seven Ca and five Ni atoms.« less

Publication Date:
Other Number(s):
mp-1192309
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; Ca4Ni4Ge3; Ca-Ge-Ni
OSTI Identifier:
1716865
DOI:
https://doi.org/10.17188/1716865

Citation Formats

The Materials Project. Materials Data on Ca4Ni4Ge3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1716865.
The Materials Project. Materials Data on Ca4Ni4Ge3 by Materials Project. United States. doi:https://doi.org/10.17188/1716865
The Materials Project. 2020. "Materials Data on Ca4Ni4Ge3 by Materials Project". United States. doi:https://doi.org/10.17188/1716865. https://www.osti.gov/servlets/purl/1716865. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1716865,
title = {Materials Data on Ca4Ni4Ge3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca4Ni4Ge3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to four equivalent Ni and five Ge atoms. All Ca–Ni bond lengths are 3.07 Å. There are a spread of Ca–Ge bond distances ranging from 2.93–3.23 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to four Ni and five Ge atoms. There are a spread of Ca–Ni bond distances ranging from 2.91–3.04 Å. There are a spread of Ca–Ge bond distances ranging from 3.03–3.38 Å. In the third Ca site, Ca is bonded in a 2-coordinate geometry to eight Ni and six equivalent Ge atoms. There are a spread of Ca–Ni bond distances ranging from 2.91–3.27 Å. There are two shorter (3.41 Å) and four longer (3.52 Å) Ca–Ge bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to four Ca, three Ni, and three equivalent Ge atoms. There are one shorter (2.49 Å) and two longer (2.52 Å) Ni–Ni bond lengths. There are one shorter (2.40 Å) and two longer (2.41 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded in a 10-coordinate geometry to six Ca, one Ni, and three Ge atoms. There are two shorter (2.45 Å) and one longer (2.47 Å) Ni–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Ca and two equivalent Ni atoms. In the second Ge site, Ge is bonded in a 12-coordinate geometry to seven Ca and five Ni atoms.},
doi = {10.17188/1716865},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}