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Title: Materials Data on CeNiSb3 by Materials Project

Abstract

CeNiSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of Ce–Sb bond distances ranging from 3.17–3.31 Å. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of Ce–Sb bond distances ranging from 3.20–3.39 Å. Ni2+ is bonded to six Sb+1.67- atoms to form a mixture of corner, edge, and face-sharing NiSb6 octahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of Ni–Sb bond distances ranging from 2.58–2.69 Å. There are five inequivalent Sb+1.67- sites. In the first Sb+1.67- site, Sb+1.67- is bonded in a 7-coordinate geometry to four Ce3+, two equivalent Ni2+, and one Sb+1.67- atom. The Sb–Sb bond length is 3.19 Å. In the second Sb+1.67- site, Sb+1.67- is bonded in a 6-coordinate geometry to four Ce3+ and two equivalent Ni2+ atoms. In the third Sb+1.67- site, Sb+1.67- is bonded in a 8-coordinate geometry to four Ce3+ and four equivalent Sb+1.67- atoms. There are a spread of Sb–Sb bond distances ranging from 3.04–3.13 Å. Inmore » the fourth Sb+1.67- site, Sb+1.67- is bonded in a 5-coordinate geometry to one Ce3+, four equivalent Ni2+, and one Sb+1.67- atom. In the fifth Sb+1.67- site, Sb+1.67- is bonded in a 5-coordinate geometry to one Ce3+ and four equivalent Ni2+ atoms.« less

Publication Date:
Other Number(s):
mp-568237
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; CeNiSb3; Ce-Ni-Sb
OSTI Identifier:
1274325
DOI:
10.17188/1274325

Citation Formats

The Materials Project. Materials Data on CeNiSb3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274325.
The Materials Project. Materials Data on CeNiSb3 by Materials Project. United States. doi:10.17188/1274325.
The Materials Project. 2020. "Materials Data on CeNiSb3 by Materials Project". United States. doi:10.17188/1274325. https://www.osti.gov/servlets/purl/1274325. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1274325,
title = {Materials Data on CeNiSb3 by Materials Project},
author = {The Materials Project},
abstractNote = {CeNiSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of Ce–Sb bond distances ranging from 3.17–3.31 Å. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of Ce–Sb bond distances ranging from 3.20–3.39 Å. Ni2+ is bonded to six Sb+1.67- atoms to form a mixture of corner, edge, and face-sharing NiSb6 octahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of Ni–Sb bond distances ranging from 2.58–2.69 Å. There are five inequivalent Sb+1.67- sites. In the first Sb+1.67- site, Sb+1.67- is bonded in a 7-coordinate geometry to four Ce3+, two equivalent Ni2+, and one Sb+1.67- atom. The Sb–Sb bond length is 3.19 Å. In the second Sb+1.67- site, Sb+1.67- is bonded in a 6-coordinate geometry to four Ce3+ and two equivalent Ni2+ atoms. In the third Sb+1.67- site, Sb+1.67- is bonded in a 8-coordinate geometry to four Ce3+ and four equivalent Sb+1.67- atoms. There are a spread of Sb–Sb bond distances ranging from 3.04–3.13 Å. In the fourth Sb+1.67- site, Sb+1.67- is bonded in a 5-coordinate geometry to one Ce3+, four equivalent Ni2+, and one Sb+1.67- atom. In the fifth Sb+1.67- site, Sb+1.67- is bonded in a 5-coordinate geometry to one Ce3+ and four equivalent Ni2+ atoms.},
doi = {10.17188/1274325},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}

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