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Title: Materials Data on ScCoGe2 by Materials Project

Abstract

ScCoGe2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 7-coordinate geometry to two equivalent Co and seven Ge atoms. Both Sc–Co bond lengths are 3.07 Å. There are a spread of Sc–Ge bond distances ranging from 2.74–2.93 Å. In the second Sc site, Sc is bonded in a 8-coordinate geometry to four Co and eight Ge atoms. There are a spread of Sc–Co bond distances ranging from 3.01–3.15 Å. There are a spread of Sc–Ge bond distances ranging from 2.70–2.98 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to four Sc, two equivalent Co, and six Ge atoms to form a mixture of distorted edge and face-sharing CoSc4Co2Ge6 cuboctahedra. Both Co–Co bond lengths are 2.70 Å. There are two shorter (2.46 Å) and four longer (2.52 Å) Co–Ge bond lengths. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Sc, one Co, and six Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.37–2.56 Å. There are five inequivalent Ge sites. In the first Gemore » site, Ge is bonded in a 6-coordinate geometry to two equivalent Sc and four Co atoms. In the second Ge site, Ge is bonded in a 7-coordinate geometry to three Sc, three Co, and one Ge atom. The Ge–Ge bond length is 2.50 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Sc and four Co atoms. In the fourth Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Sc, two equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.61 Å. In the fifth Ge site, Ge is bonded in a 10-coordinate geometry to six Sc and two equivalent Co atoms.« less

Publication Date:
Other Number(s):
mp-21739
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; ScCoGe2; Co-Ge-Sc
OSTI Identifier:
1197144
DOI:
https://doi.org/10.17188/1197144

Citation Formats

The Materials Project. Materials Data on ScCoGe2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1197144.
The Materials Project. Materials Data on ScCoGe2 by Materials Project. United States. doi:https://doi.org/10.17188/1197144
The Materials Project. 2020. "Materials Data on ScCoGe2 by Materials Project". United States. doi:https://doi.org/10.17188/1197144. https://www.osti.gov/servlets/purl/1197144. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1197144,
title = {Materials Data on ScCoGe2 by Materials Project},
author = {The Materials Project},
abstractNote = {ScCoGe2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 7-coordinate geometry to two equivalent Co and seven Ge atoms. Both Sc–Co bond lengths are 3.07 Å. There are a spread of Sc–Ge bond distances ranging from 2.74–2.93 Å. In the second Sc site, Sc is bonded in a 8-coordinate geometry to four Co and eight Ge atoms. There are a spread of Sc–Co bond distances ranging from 3.01–3.15 Å. There are a spread of Sc–Ge bond distances ranging from 2.70–2.98 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to four Sc, two equivalent Co, and six Ge atoms to form a mixture of distorted edge and face-sharing CoSc4Co2Ge6 cuboctahedra. Both Co–Co bond lengths are 2.70 Å. There are two shorter (2.46 Å) and four longer (2.52 Å) Co–Ge bond lengths. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Sc, one Co, and six Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.37–2.56 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Sc and four Co atoms. In the second Ge site, Ge is bonded in a 7-coordinate geometry to three Sc, three Co, and one Ge atom. The Ge–Ge bond length is 2.50 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Sc and four Co atoms. In the fourth Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Sc, two equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.61 Å. In the fifth Ge site, Ge is bonded in a 10-coordinate geometry to six Sc and two equivalent Co atoms.},
doi = {10.17188/1197144},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}