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Title: Materials Data on Sc2CrB6 by Materials Project

Abstract

Sc2CrB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Sc2+ sites. In the first Sc2+ site, Sc2+ is bonded in a 10-coordinate geometry to fourteen B1- atoms. There are a spread of Sc–B bond distances ranging from 2.59–2.70 Å. In the second Sc2+ site, Sc2+ is bonded to twelve B1- atoms to form a mixture of edge and face-sharing ScB12 cuboctahedra. There are a spread of Sc–B bond distances ranging from 2.44–2.47 Å. Cr2+ is bonded in a 10-coordinate geometry to ten B1- atoms. There are a spread of Cr–B bond distances ranging from 2.24–2.28 Å. There are six inequivalent B1- sites. In the first B1- site, B1- is bonded in a 9-coordinate geometry to six Sc2+ and three B1- atoms. There are a spread of B–B bond distances ranging from 1.76–1.85 Å. In the second B1- site, B1- is bonded in a 9-coordinate geometry to four equivalent Sc2+, two equivalent Cr2+, and three B1- atoms. There are a spread of B–B bond distances ranging from 1.75–1.77 Å. In the third B1- site, B1- is bonded in a 9-coordinate geometry to four Sc2+, two equivalent Cr2+, and three B1- atoms. The B–B bondmore » length is 1.80 Å. In the fourth B1- site, B1- is bonded in a 9-coordinate geometry to four Sc2+, two equivalent Cr2+, and three B1- atoms. There is one shorter (1.71 Å) and one longer (1.75 Å) B–B bond length. In the fifth B1- site, B1- is bonded in a 9-coordinate geometry to four Sc2+, two equivalent Cr2+, and three B1- atoms. The B–B bond length is 1.79 Å. In the sixth B1- site, B1- is bonded in a 9-coordinate geometry to four Sc2+, two equivalent Cr2+, and three B1- atoms.« less

Publication Date:
Other Number(s):
mp-510306
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; Sc2CrB6; B-Cr-Sc
OSTI Identifier:
1262882
DOI:
https://doi.org/10.17188/1262882

Citation Formats

The Materials Project. Materials Data on Sc2CrB6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262882.
The Materials Project. Materials Data on Sc2CrB6 by Materials Project. United States. doi:https://doi.org/10.17188/1262882
The Materials Project. 2020. "Materials Data on Sc2CrB6 by Materials Project". United States. doi:https://doi.org/10.17188/1262882. https://www.osti.gov/servlets/purl/1262882. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1262882,
title = {Materials Data on Sc2CrB6 by Materials Project},
author = {The Materials Project},
abstractNote = {Sc2CrB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Sc2+ sites. In the first Sc2+ site, Sc2+ is bonded in a 10-coordinate geometry to fourteen B1- atoms. There are a spread of Sc–B bond distances ranging from 2.59–2.70 Å. In the second Sc2+ site, Sc2+ is bonded to twelve B1- atoms to form a mixture of edge and face-sharing ScB12 cuboctahedra. There are a spread of Sc–B bond distances ranging from 2.44–2.47 Å. Cr2+ is bonded in a 10-coordinate geometry to ten B1- atoms. There are a spread of Cr–B bond distances ranging from 2.24–2.28 Å. There are six inequivalent B1- sites. In the first B1- site, B1- is bonded in a 9-coordinate geometry to six Sc2+ and three B1- atoms. There are a spread of B–B bond distances ranging from 1.76–1.85 Å. In the second B1- site, B1- is bonded in a 9-coordinate geometry to four equivalent Sc2+, two equivalent Cr2+, and three B1- atoms. There are a spread of B–B bond distances ranging from 1.75–1.77 Å. In the third B1- site, B1- is bonded in a 9-coordinate geometry to four Sc2+, two equivalent Cr2+, and three B1- atoms. The B–B bond length is 1.80 Å. In the fourth B1- site, B1- is bonded in a 9-coordinate geometry to four Sc2+, two equivalent Cr2+, and three B1- atoms. There is one shorter (1.71 Å) and one longer (1.75 Å) B–B bond length. In the fifth B1- site, B1- is bonded in a 9-coordinate geometry to four Sc2+, two equivalent Cr2+, and three B1- atoms. The B–B bond length is 1.79 Å. In the sixth B1- site, B1- is bonded in a 9-coordinate geometry to four Sc2+, two equivalent Cr2+, and three B1- atoms.},
doi = {10.17188/1262882},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}