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Title: Materials Data on ScMnSi2 by Materials Project

Abstract

ScMnSi2 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 Si atoms. There are a spread of Sc–Si bond distances ranging from 2.73–2.88 Å. In the second Sc site, Sc is bonded to seven Si atoms to form a mixture of distorted corner and edge-sharing ScSi7 pentagonal bipyramids. There are a spread of Sc–Si bond distances ranging from 2.70–2.81 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mn–Si bond distances ranging from 2.32–2.48 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six Si atoms. There are a spread of Mn–Si bond distances ranging from 2.46–2.48 Å. There are five inequivalent Si sites. In the first Si site, Si is bonded in a 2-coordinate geometry to four equivalent Sc and two equivalent Mn atoms. In the second Si site, Si is bonded in a 2-coordinate geometry to six Sc, two equivalent Mn, and one Si atom. The Si–Si bond length is 2.47 Å.more » In the third Si site, Si is bonded in a 6-coordinate geometry to two equivalent Sc and four Mn atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to five Sc and four Mn atoms. In the fifth Si site, Si is bonded in a 7-coordinate geometry to three Sc, three Mn, and one Si atom. The Si–Si bond length is 2.40 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-1205070
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; ScMnSi2; Mn-Sc-Si
OSTI Identifier:
1730560
DOI:
https://doi.org/10.17188/1730560

Citation Formats

The Materials Project. Materials Data on ScMnSi2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1730560.
The Materials Project. Materials Data on ScMnSi2 by Materials Project. United States. doi:https://doi.org/10.17188/1730560
The Materials Project. 2020. "Materials Data on ScMnSi2 by Materials Project". United States. doi:https://doi.org/10.17188/1730560. https://www.osti.gov/servlets/purl/1730560. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1730560,
title = {Materials Data on ScMnSi2 by Materials Project},
author = {The Materials Project},
abstractNote = {ScMnSi2 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 Si atoms. There are a spread of Sc–Si bond distances ranging from 2.73–2.88 Å. In the second Sc site, Sc is bonded to seven Si atoms to form a mixture of distorted corner and edge-sharing ScSi7 pentagonal bipyramids. There are a spread of Sc–Si bond distances ranging from 2.70–2.81 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mn–Si bond distances ranging from 2.32–2.48 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six Si atoms. There are a spread of Mn–Si bond distances ranging from 2.46–2.48 Å. There are five inequivalent Si sites. In the first Si site, Si is bonded in a 2-coordinate geometry to four equivalent Sc and two equivalent Mn atoms. In the second Si site, Si is bonded in a 2-coordinate geometry to six Sc, two equivalent Mn, and one Si atom. The Si–Si bond length is 2.47 Å. In the third Si site, Si is bonded in a 6-coordinate geometry to two equivalent Sc and four Mn atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to five Sc and four Mn atoms. In the fifth Si site, Si is bonded in a 7-coordinate geometry to three Sc, three Mn, and one Si atom. The Si–Si bond length is 2.40 Å.},
doi = {10.17188/1730560},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}