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Title: Materials Data on CuP4S3Br by Materials Project

Abstract

CuBrP4S3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of four tetraphosphorus trisulfide molecules and two CuBr ribbons oriented in the (1, 0, 0) direction. In each CuBr ribbon, there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a water-like geometry to two Br1- atoms. There are one shorter (2.45 Å) and one longer (2.50 Å) Cu–Br bond lengths. In the second Cu1+ site, Cu1+ is bonded in a water-like geometry to two Br1- atoms. There are one shorter (2.47 Å) and one longer (2.50 Å) Cu–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a bent 120 degrees geometry to two Cu1+ atoms. In the second Br1- site, Br1- is bonded in a bent 120 degrees geometry to two Cu1+ atoms.

Publication Date:
Other Number(s):
mp-1196166
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; CuP4S3Br; Br-Cu-P-S
OSTI Identifier:
1759411
DOI:
https://doi.org/10.17188/1759411

Citation Formats

The Materials Project. Materials Data on CuP4S3Br by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1759411.
The Materials Project. Materials Data on CuP4S3Br by Materials Project. United States. doi:https://doi.org/10.17188/1759411
The Materials Project. 2020. "Materials Data on CuP4S3Br by Materials Project". United States. doi:https://doi.org/10.17188/1759411. https://www.osti.gov/servlets/purl/1759411. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1759411,
title = {Materials Data on CuP4S3Br by Materials Project},
author = {The Materials Project},
abstractNote = {CuBrP4S3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of four tetraphosphorus trisulfide molecules and two CuBr ribbons oriented in the (1, 0, 0) direction. In each CuBr ribbon, there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a water-like geometry to two Br1- atoms. There are one shorter (2.45 Å) and one longer (2.50 Å) Cu–Br bond lengths. In the second Cu1+ site, Cu1+ is bonded in a water-like geometry to two Br1- atoms. There are one shorter (2.47 Å) and one longer (2.50 Å) Cu–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a bent 120 degrees geometry to two Cu1+ atoms. In the second Br1- site, Br1- is bonded in a bent 120 degrees geometry to two Cu1+ atoms.},
doi = {10.17188/1759411},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}