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Title: Materials Data on Cu3Bi2S4Cl by Materials Project

Abstract

Cu3Bi2S4Cl crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent BiS3Cl2 square pyramids, corners with two equivalent CuS4 tetrahedra, and corners with two equivalent CuS4 trigonal pyramids. There are a spread of Cu–S bond distances ranging from 2.31–2.40 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with two equivalent BiS3Cl2 square pyramids, corners with two equivalent CuS4 tetrahedra, and corners with two equivalent CuS4 trigonal pyramids. There are a spread of Cu–S bond distances ranging from 2.23–2.79 Å. In the third Cu1+ site, Cu1+ is bonded in a distorted linear geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.16–3.18 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to three S2- and two equivalent Cl1- atoms to form BiS3Cl2 square pyramids that share corners with four equivalent CuS4 tetrahedra, corners with two equivalent CuS4 trigonal pyramids, and edges with two equivalent BiS3Cl2 squaremore » pyramids. There are one shorter (2.61 Å) and two longer (2.71 Å) Bi–S bond lengths. There are one shorter (3.03 Å) and one longer (3.04 Å) Bi–Cl bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two equivalent Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.66–3.18 Å. There are one shorter (3.05 Å) and one longer (3.49 Å) Bi–Cl bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cu1+, three equivalent Bi3+, and one Cl1- atom. The S–Cl bond length is 3.52 Å. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Cu1+ and two equivalent Bi3+ atoms. In the third S2- site, S2- is bonded to three Cu1+ and one Bi3+ atom to form distorted corner-sharing SCu3Bi tetrahedra. In the fourth S2- site, S2- is bonded to two Cu1+ and two equivalent Bi3+ atoms to form distorted corner-sharing SCu2Bi2 tetrahedra. Cl1- is bonded in a 3-coordinate geometry to four Bi3+ and one S2- atom.« less

Publication Date:
Other Number(s):
mp-1226127
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; Cu3Bi2S4Cl; Bi-Cl-Cu-S
OSTI Identifier:
1706754
DOI:
https://doi.org/10.17188/1706754

Citation Formats

The Materials Project. Materials Data on Cu3Bi2S4Cl by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1706754.
The Materials Project. Materials Data on Cu3Bi2S4Cl by Materials Project. United States. doi:https://doi.org/10.17188/1706754
The Materials Project. 2019. "Materials Data on Cu3Bi2S4Cl by Materials Project". United States. doi:https://doi.org/10.17188/1706754. https://www.osti.gov/servlets/purl/1706754. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1706754,
title = {Materials Data on Cu3Bi2S4Cl by Materials Project},
author = {The Materials Project},
abstractNote = {Cu3Bi2S4Cl crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent BiS3Cl2 square pyramids, corners with two equivalent CuS4 tetrahedra, and corners with two equivalent CuS4 trigonal pyramids. There are a spread of Cu–S bond distances ranging from 2.31–2.40 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with two equivalent BiS3Cl2 square pyramids, corners with two equivalent CuS4 tetrahedra, and corners with two equivalent CuS4 trigonal pyramids. There are a spread of Cu–S bond distances ranging from 2.23–2.79 Å. In the third Cu1+ site, Cu1+ is bonded in a distorted linear geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.16–3.18 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to three S2- and two equivalent Cl1- atoms to form BiS3Cl2 square pyramids that share corners with four equivalent CuS4 tetrahedra, corners with two equivalent CuS4 trigonal pyramids, and edges with two equivalent BiS3Cl2 square pyramids. There are one shorter (2.61 Å) and two longer (2.71 Å) Bi–S bond lengths. There are one shorter (3.03 Å) and one longer (3.04 Å) Bi–Cl bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two equivalent Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.66–3.18 Å. There are one shorter (3.05 Å) and one longer (3.49 Å) Bi–Cl bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cu1+, three equivalent Bi3+, and one Cl1- atom. The S–Cl bond length is 3.52 Å. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Cu1+ and two equivalent Bi3+ atoms. In the third S2- site, S2- is bonded to three Cu1+ and one Bi3+ atom to form distorted corner-sharing SCu3Bi tetrahedra. In the fourth S2- site, S2- is bonded to two Cu1+ and two equivalent Bi3+ atoms to form distorted corner-sharing SCu2Bi2 tetrahedra. Cl1- is bonded in a 3-coordinate geometry to four Bi3+ and one S2- atom.},
doi = {10.17188/1706754},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}