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Title: Materials Data on CuBiSCl2 by Materials Project

Abstract

CuBiSCl2 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cu1+ is bonded to two equivalent S2- and four equivalent Cl1- atoms to form a mixture of corner and edge-sharing CuS2Cl4 octahedra. The corner-sharing octahedral tilt angles are 42°. Both Cu–S bond lengths are 2.28 Å. All Cu–Cl bond lengths are 2.85 Å. Bi3+ is bonded in a 8-coordinate geometry to two equivalent S2- and six equivalent Cl1- atoms. Both Bi–S bond lengths are 2.72 Å. There are two shorter (2.75 Å) and four longer (3.23 Å) Bi–Cl bond lengths. S2- is bonded to two equivalent Cu1+ and two equivalent Bi3+ atoms to form distorted corner-sharing SCu2Bi2 tetrahedra. Cl1- is bonded in a 5-coordinate geometry to two equivalent Cu1+ and three equivalent Bi3+ atoms.

Publication Date:
Other Number(s):
mp-554238
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; CuBiSCl2; Bi-Cl-Cu-S
OSTI Identifier:
1267809
DOI:
10.17188/1267809

Citation Formats

The Materials Project. Materials Data on CuBiSCl2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267809.
The Materials Project. Materials Data on CuBiSCl2 by Materials Project. United States. doi:10.17188/1267809.
The Materials Project. 2020. "Materials Data on CuBiSCl2 by Materials Project". United States. doi:10.17188/1267809. https://www.osti.gov/servlets/purl/1267809. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1267809,
title = {Materials Data on CuBiSCl2 by Materials Project},
author = {The Materials Project},
abstractNote = {CuBiSCl2 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cu1+ is bonded to two equivalent S2- and four equivalent Cl1- atoms to form a mixture of corner and edge-sharing CuS2Cl4 octahedra. The corner-sharing octahedral tilt angles are 42°. Both Cu–S bond lengths are 2.28 Å. All Cu–Cl bond lengths are 2.85 Å. Bi3+ is bonded in a 8-coordinate geometry to two equivalent S2- and six equivalent Cl1- atoms. Both Bi–S bond lengths are 2.72 Å. There are two shorter (2.75 Å) and four longer (3.23 Å) Bi–Cl bond lengths. S2- is bonded to two equivalent Cu1+ and two equivalent Bi3+ atoms to form distorted corner-sharing SCu2Bi2 tetrahedra. Cl1- is bonded in a 5-coordinate geometry to two equivalent Cu1+ and three equivalent Bi3+ atoms.},
doi = {10.17188/1267809},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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