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Title: Materials Data on Cu7P12S9Cl7 by Materials Project

Abstract

(CuCl)4(CuP4S3Cl)3 crystallizes in the hexagonal P6_3mc space group. The structure is one-dimensional and consists of two cuprous chloride molecules; three CuCl ribbons oriented in the (0, 0, 1) direction; and one CuP4S3Cl ribbon oriented in the (0, 0, 1) direction. In each CuCl ribbon, Cu1+ is bonded in a water-like geometry to two equivalent Cl1- atoms. There are one shorter (2.31 Å) and one longer (2.33 Å) Cu–Cl bond lengths. Cl1- is bonded in a bent 120 degrees geometry to two equivalent Cu1+ atoms. In the CuP4S3Cl ribbon, Cu1+ is bonded to one P+1.50+ and three equivalent Cl1- atoms to form distorted corner-sharing CuPCl3 tetrahedra. The Cu–P bond length is 2.17 Å. There are one shorter (2.35 Å) and two longer (2.36 Å) Cu–Cl bond lengths. There are three inequivalent P+1.50+ sites. In the first P+1.50+ site, P+1.50+ is bonded in a single-bond geometry to one S2- atom. The P–S bond length is 2.09 Å. In the second P+1.50+ site, P+1.50+ is bonded in a single-bond geometry to one S2- atom. The P–S bond length is 2.09 Å. In the third P+1.50+ site, P+1.50+ is bonded in a distorted tetrahedral geometry to one Cu1+ and three S2- atoms. All P–Smore » bond lengths are 2.12 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two P+1.50+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two P+1.50+ atoms. Cl1- is bonded in a trigonal non-coplanar geometry to three equivalent Cu1+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-554511
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; Cu7P12S9Cl7; Cl-Cu-P-S
OSTI Identifier:
1267930
DOI:
10.17188/1267930

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Cu7P12S9Cl7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267930.
Persson, Kristin, & Project, Materials. Materials Data on Cu7P12S9Cl7 by Materials Project. United States. doi:10.17188/1267930.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Cu7P12S9Cl7 by Materials Project". United States. doi:10.17188/1267930. https://www.osti.gov/servlets/purl/1267930. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1267930,
title = {Materials Data on Cu7P12S9Cl7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {(CuCl)4(CuP4S3Cl)3 crystallizes in the hexagonal P6_3mc space group. The structure is one-dimensional and consists of two cuprous chloride molecules; three CuCl ribbons oriented in the (0, 0, 1) direction; and one CuP4S3Cl ribbon oriented in the (0, 0, 1) direction. In each CuCl ribbon, Cu1+ is bonded in a water-like geometry to two equivalent Cl1- atoms. There are one shorter (2.31 Å) and one longer (2.33 Å) Cu–Cl bond lengths. Cl1- is bonded in a bent 120 degrees geometry to two equivalent Cu1+ atoms. In the CuP4S3Cl ribbon, Cu1+ is bonded to one P+1.50+ and three equivalent Cl1- atoms to form distorted corner-sharing CuPCl3 tetrahedra. The Cu–P bond length is 2.17 Å. There are one shorter (2.35 Å) and two longer (2.36 Å) Cu–Cl bond lengths. There are three inequivalent P+1.50+ sites. In the first P+1.50+ site, P+1.50+ is bonded in a single-bond geometry to one S2- atom. The P–S bond length is 2.09 Å. In the second P+1.50+ site, P+1.50+ is bonded in a single-bond geometry to one S2- atom. The P–S bond length is 2.09 Å. In the third P+1.50+ site, P+1.50+ is bonded in a distorted tetrahedral geometry to one Cu1+ and three S2- atoms. All P–S bond lengths are 2.12 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two P+1.50+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two P+1.50+ atoms. Cl1- is bonded in a trigonal non-coplanar geometry to three equivalent Cu1+ atoms.},
doi = {10.17188/1267930},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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