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Title: Materials Data on ScMnGe2 by Materials Project

Abstract

ScMnGe2 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 8-coordinate geometry to eight Ge atoms. There are a spread of Sc–Ge bond distances ranging from 2.75–2.98 Å. In the second Sc site, Sc is bonded to seven Ge atoms to form a mixture of distorted edge and corner-sharing ScGe7 pentagonal bipyramids. There are a spread of Sc–Ge bond distances ranging from 2.76–2.94 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.44–2.58 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six Ge atoms. There are two shorter (2.52 Å) and four longer (2.55 Å) Mn–Ge bond lengths. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to six Sc, two equivalent Mn, and one Ge atom. The Ge–Ge bond length is 2.58 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Sc and two equivalentmore » Mn atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Sc and four Mn atoms. In the fourth Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Sc and four Mn atoms. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to three Sc, three Mn, and one Ge atom. The Ge–Ge bond length is 2.59 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-1200195
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; ScMnGe2; Ge-Mn-Sc
OSTI Identifier:
1717044
DOI:
https://doi.org/10.17188/1717044

Citation Formats

The Materials Project. Materials Data on ScMnGe2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1717044.
The Materials Project. Materials Data on ScMnGe2 by Materials Project. United States. doi:https://doi.org/10.17188/1717044
The Materials Project. 2020. "Materials Data on ScMnGe2 by Materials Project". United States. doi:https://doi.org/10.17188/1717044. https://www.osti.gov/servlets/purl/1717044. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1717044,
title = {Materials Data on ScMnGe2 by Materials Project},
author = {The Materials Project},
abstractNote = {ScMnGe2 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 8-coordinate geometry to eight Ge atoms. There are a spread of Sc–Ge bond distances ranging from 2.75–2.98 Å. In the second Sc site, Sc is bonded to seven Ge atoms to form a mixture of distorted edge and corner-sharing ScGe7 pentagonal bipyramids. There are a spread of Sc–Ge bond distances ranging from 2.76–2.94 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.44–2.58 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six Ge atoms. There are two shorter (2.52 Å) and four longer (2.55 Å) Mn–Ge bond lengths. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to six Sc, two equivalent Mn, and one Ge atom. The Ge–Ge bond length is 2.58 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Sc and two equivalent Mn atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Sc and four Mn atoms. In the fourth Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Sc and four Mn atoms. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to three Sc, three Mn, and one Ge atom. The Ge–Ge bond length is 2.59 Å.},
doi = {10.17188/1717044},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}