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Title: Materials Data on Ce2CuBiS5 by Materials Project

Abstract

Ce2CuBiS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.94–3.45 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.96–3.11 Å. Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with three equivalent BiS6 octahedra, corners with two equivalent CuS4 trigonal pyramids, and edges with two equivalent CuS4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 11–83°. There are a spread of Cu–S bond distances ranging from 2.28–2.55 Å. Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with three equivalent CuS4 trigonal pyramids and edges with two equivalent BiS6 octahedra. There are a spread of Bi–S bond distances ranging from 2.72–2.93 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to four Ce3+ and one Cu1+ atom to form distorted SCe4Cu trigonal bipyramids that share corners withmore » four equivalent SCe2Cu3Bi octahedra, corners with four equivalent SCe4Bi square pyramids, corners with four equivalent SCe3Bi2 trigonal bipyramids, edges with two equivalent SCe4Bi square pyramids, edges with three SCe3Bi2 trigonal bipyramids, and a faceface with one SCe2Cu3Bi octahedra. The corner-sharing octahedra tilt angles range from 57–60°. In the second S2- site, S2- is bonded to four Ce3+ and one Bi3+ atom to form SCe4Bi square pyramids that share corners with three equivalent SCe2Cu3Bi octahedra, corners with six SCe4Cu trigonal bipyramids, an edgeedge with one SCe2Cu3Bi octahedra, edges with two equivalent SCe4Bi square pyramids, and edges with five SCe4Cu trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–41°. In the third S2- site, S2- is bonded to two equivalent Ce3+, three equivalent Cu1+, and one Bi3+ atom to form distorted SCe2Cu3Bi octahedra that share corners with three equivalent SCe4Bi square pyramids, corners with six SCe4Cu trigonal bipyramids, edges with four equivalent SCe2Cu3Bi octahedra, an edgeedge with one SCe4Bi square pyramid, and a faceface with one SCe4Cu trigonal bipyramid. In the fourth S2- site, S2- is bonded to three equivalent Ce3+ and two equivalent Bi3+ atoms to form distorted SCe3Bi2 trigonal bipyramids that share corners with two equivalent SCe2Cu3Bi octahedra, corners with two equivalent SCe4Bi square pyramids, corners with four equivalent SCe4Cu trigonal bipyramids, edges with three equivalent SCe4Bi square pyramids, and edges with five SCe3Bi2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 82°. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three Ce3+ and two equivalent Bi3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1195928
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; Ce2CuBiS5; Bi-Ce-Cu-S
OSTI Identifier:
1681034
DOI:
https://doi.org/10.17188/1681034

Citation Formats

The Materials Project. Materials Data on Ce2CuBiS5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1681034.
The Materials Project. Materials Data on Ce2CuBiS5 by Materials Project. United States. doi:https://doi.org/10.17188/1681034
The Materials Project. 2020. "Materials Data on Ce2CuBiS5 by Materials Project". United States. doi:https://doi.org/10.17188/1681034. https://www.osti.gov/servlets/purl/1681034. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1681034,
title = {Materials Data on Ce2CuBiS5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ce2CuBiS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.94–3.45 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.96–3.11 Å. Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with three equivalent BiS6 octahedra, corners with two equivalent CuS4 trigonal pyramids, and edges with two equivalent CuS4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 11–83°. There are a spread of Cu–S bond distances ranging from 2.28–2.55 Å. Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with three equivalent CuS4 trigonal pyramids and edges with two equivalent BiS6 octahedra. There are a spread of Bi–S bond distances ranging from 2.72–2.93 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to four Ce3+ and one Cu1+ atom to form distorted SCe4Cu trigonal bipyramids that share corners with four equivalent SCe2Cu3Bi octahedra, corners with four equivalent SCe4Bi square pyramids, corners with four equivalent SCe3Bi2 trigonal bipyramids, edges with two equivalent SCe4Bi square pyramids, edges with three SCe3Bi2 trigonal bipyramids, and a faceface with one SCe2Cu3Bi octahedra. The corner-sharing octahedra tilt angles range from 57–60°. In the second S2- site, S2- is bonded to four Ce3+ and one Bi3+ atom to form SCe4Bi square pyramids that share corners with three equivalent SCe2Cu3Bi octahedra, corners with six SCe4Cu trigonal bipyramids, an edgeedge with one SCe2Cu3Bi octahedra, edges with two equivalent SCe4Bi square pyramids, and edges with five SCe4Cu trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–41°. In the third S2- site, S2- is bonded to two equivalent Ce3+, three equivalent Cu1+, and one Bi3+ atom to form distorted SCe2Cu3Bi octahedra that share corners with three equivalent SCe4Bi square pyramids, corners with six SCe4Cu trigonal bipyramids, edges with four equivalent SCe2Cu3Bi octahedra, an edgeedge with one SCe4Bi square pyramid, and a faceface with one SCe4Cu trigonal bipyramid. In the fourth S2- site, S2- is bonded to three equivalent Ce3+ and two equivalent Bi3+ atoms to form distorted SCe3Bi2 trigonal bipyramids that share corners with two equivalent SCe2Cu3Bi octahedra, corners with two equivalent SCe4Bi square pyramids, corners with four equivalent SCe4Cu trigonal bipyramids, edges with three equivalent SCe4Bi square pyramids, and edges with five SCe3Bi2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 82°. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three Ce3+ and two equivalent Bi3+ atoms.},
doi = {10.17188/1681034},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}