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Title: Materials Data on ThCrSb3 by Materials Project

Abstract

ThCrSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to nine Sb+2.33- atoms. There are a spread of Th–Sb bond distances ranging from 3.24–3.34 Å. Cr3+ is bonded to six Sb+2.33- atoms to form a mixture of corner, edge, and face-sharing CrSb6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are four shorter (2.71 Å) and two longer (2.82 Å) Cr–Sb bond lengths. There are three inequivalent Sb+2.33- sites. In the first Sb+2.33- site, Sb+2.33- is bonded in a 8-coordinate geometry to four equivalent Th4+ and four equivalent Sb+2.33- atoms. There are two shorter (3.10 Å) and two longer (3.16 Å) Sb–Sb bond lengths. In the second Sb+2.33- site, Sb+2.33- is bonded in a 5-coordinate geometry to one Th4+ and four equivalent Cr3+ atoms. In the third Sb+2.33- site, Sb+2.33- is bonded in a 6-coordinate geometry to four equivalent Th4+ and two equivalent Cr3+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1208150
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; ThCrSb3; Cr-Sb-Th
OSTI Identifier:
1695913
DOI:
https://doi.org/10.17188/1695913

Citation Formats

The Materials Project. Materials Data on ThCrSb3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1695913.
The Materials Project. Materials Data on ThCrSb3 by Materials Project. United States. doi:https://doi.org/10.17188/1695913
The Materials Project. 2020. "Materials Data on ThCrSb3 by Materials Project". United States. doi:https://doi.org/10.17188/1695913. https://www.osti.gov/servlets/purl/1695913. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1695913,
title = {Materials Data on ThCrSb3 by Materials Project},
author = {The Materials Project},
abstractNote = {ThCrSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to nine Sb+2.33- atoms. There are a spread of Th–Sb bond distances ranging from 3.24–3.34 Å. Cr3+ is bonded to six Sb+2.33- atoms to form a mixture of corner, edge, and face-sharing CrSb6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are four shorter (2.71 Å) and two longer (2.82 Å) Cr–Sb bond lengths. There are three inequivalent Sb+2.33- sites. In the first Sb+2.33- site, Sb+2.33- is bonded in a 8-coordinate geometry to four equivalent Th4+ and four equivalent Sb+2.33- atoms. There are two shorter (3.10 Å) and two longer (3.16 Å) Sb–Sb bond lengths. In the second Sb+2.33- site, Sb+2.33- is bonded in a 5-coordinate geometry to one Th4+ and four equivalent Cr3+ atoms. In the third Sb+2.33- site, Sb+2.33- is bonded in a 6-coordinate geometry to four equivalent Th4+ and two equivalent Cr3+ atoms.},
doi = {10.17188/1695913},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}