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Title: Materials Data on CuAs7PS7Cl by Materials Project

Abstract

CuAs4S4ClAs3PS3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four As3PS3 clusters and two CuAs4S4Cl ribbons oriented in the (0, 0, 1) direction. In each As3PS3 cluster, there are three inequivalent As+1.29+ sites. In the first As+1.29+ site, As+1.29+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.27 Å. In the second As+1.29+ site, As+1.29+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.27 Å. In the third As+1.29+ site, As+1.29+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.27 Å. P5+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.09–2.11 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one As+1.29+ and one P5+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one As+1.29+ and one P5+ atom. In the third S2- site, S2- is bonded in a water-like geometry to one As+1.29+ and one P5+ atom. In each CuAs4S4Cl ribbon,more » Cu1+ is bonded in a distorted trigonal non-coplanar geometry to two S2- and one Cl1- atom. There are one shorter (2.36 Å) and one longer (2.40 Å) Cu–S bond lengths. The Cu–Cl bond length is 2.38 Å. There are four inequivalent As+1.29+ sites. In the first As+1.29+ site, As+1.29+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.24 Å) and one longer (2.30 Å) As–S bond lengths. In the second As+1.29+ site, As+1.29+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.26 Å) and one longer (2.30 Å) As–S bond lengths. In the third As+1.29+ site, As+1.29+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.26 Å) and one longer (2.28 Å) As–S bond lengths. In the fourth As+1.29+ site, As+1.29+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.25 Å) and one longer (2.32 Å) As–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two As+1.29+ atoms. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+ and two As+1.29+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two As+1.29+ atoms. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cu1+ and two As+1.29+ atoms. Cl1- is bonded in a single-bond geometry to one Cu1+ atom.« less

Publication Date:
Other Number(s):
mp-1203697
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; CuAs7PS7Cl; As-Cl-Cu-P-S
OSTI Identifier:
1729309
DOI:
https://doi.org/10.17188/1729309

Citation Formats

The Materials Project. Materials Data on CuAs7PS7Cl by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1729309.
The Materials Project. Materials Data on CuAs7PS7Cl by Materials Project. United States. doi:https://doi.org/10.17188/1729309
The Materials Project. 2020. "Materials Data on CuAs7PS7Cl by Materials Project". United States. doi:https://doi.org/10.17188/1729309. https://www.osti.gov/servlets/purl/1729309. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1729309,
title = {Materials Data on CuAs7PS7Cl by Materials Project},
author = {The Materials Project},
abstractNote = {CuAs4S4ClAs3PS3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four As3PS3 clusters and two CuAs4S4Cl ribbons oriented in the (0, 0, 1) direction. In each As3PS3 cluster, there are three inequivalent As+1.29+ sites. In the first As+1.29+ site, As+1.29+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.27 Å. In the second As+1.29+ site, As+1.29+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.27 Å. In the third As+1.29+ site, As+1.29+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.27 Å. P5+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.09–2.11 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one As+1.29+ and one P5+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one As+1.29+ and one P5+ atom. In the third S2- site, S2- is bonded in a water-like geometry to one As+1.29+ and one P5+ atom. In each CuAs4S4Cl ribbon, Cu1+ is bonded in a distorted trigonal non-coplanar geometry to two S2- and one Cl1- atom. There are one shorter (2.36 Å) and one longer (2.40 Å) Cu–S bond lengths. The Cu–Cl bond length is 2.38 Å. There are four inequivalent As+1.29+ sites. In the first As+1.29+ site, As+1.29+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.24 Å) and one longer (2.30 Å) As–S bond lengths. In the second As+1.29+ site, As+1.29+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.26 Å) and one longer (2.30 Å) As–S bond lengths. In the third As+1.29+ site, As+1.29+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.26 Å) and one longer (2.28 Å) As–S bond lengths. In the fourth As+1.29+ site, As+1.29+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.25 Å) and one longer (2.32 Å) As–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two As+1.29+ atoms. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+ and two As+1.29+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two As+1.29+ atoms. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cu1+ and two As+1.29+ atoms. Cl1- is bonded in a single-bond geometry to one Cu1+ atom.},
doi = {10.17188/1729309},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}