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Title: Materials Data on Cu3P4S4I3 by Materials Project

Abstract

(CuI)2CuP4S4I crystallizes in the hexagonal P6_3cm space group. The structure is one-dimensional and consists of two CuI ribbons oriented in the (0, 0, 1) direction and one CuP4S4I ribbon oriented in the (0, 0, 1) direction. In each CuI ribbon, Cu+1.67+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent I1- atoms. There are two shorter (2.64 Å) and one longer (2.68 Å) Cu–I bond lengths. I1- is bonded in a trigonal non-coplanar geometry to three equivalent Cu+1.67+ atoms. In the CuP4S4I ribbon, Cu+1.67+ is bonded to one P+1.50+ and three equivalent I1- atoms to form distorted corner-sharing CuPI3 tetrahedra. The Cu–P bond length is 2.21 Å. There are two shorter (2.63 Å) and one longer (2.65 Å) Cu–I bond lengths. There are three inequivalent P+1.50+ sites. In the first P+1.50+ site, P+1.50+ is bonded in a distorted water-like geometry to two S2- atoms. There are one shorter (2.12 Å) and one longer (2.14 Å) P–S bond lengths. 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 2.07 Å. In the third P+1.50+ site, P+1.50+ is bonded in a distorted trigonal non-coplanar geometry to one Cu+1.67+more » and three S2- atoms. There are two shorter (2.13 Å) and one longer (2.15 Å) P–S bond lengths. There are three 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. In the third S2- site, S2- is bonded in an L-shaped geometry to two equivalent P+1.50+ atoms. I1- is bonded in a trigonal non-coplanar geometry to three equivalent Cu+1.67+ atoms.« less

Publication Date:
Other Number(s):
mp-565597
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; Cu3P4S4I3; Cu-I-P-S
OSTI Identifier:
1273095
DOI:
10.17188/1273095

Citation Formats

The Materials Project. Materials Data on Cu3P4S4I3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1273095.
The Materials Project. Materials Data on Cu3P4S4I3 by Materials Project. United States. doi:10.17188/1273095.
The Materials Project. 2020. "Materials Data on Cu3P4S4I3 by Materials Project". United States. doi:10.17188/1273095. https://www.osti.gov/servlets/purl/1273095. Pub date:Fri May 29 00:00:00 EDT 2020
@article{osti_1273095,
title = {Materials Data on Cu3P4S4I3 by Materials Project},
author = {The Materials Project},
abstractNote = {(CuI)2CuP4S4I crystallizes in the hexagonal P6_3cm space group. The structure is one-dimensional and consists of two CuI ribbons oriented in the (0, 0, 1) direction and one CuP4S4I ribbon oriented in the (0, 0, 1) direction. In each CuI ribbon, Cu+1.67+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent I1- atoms. There are two shorter (2.64 Å) and one longer (2.68 Å) Cu–I bond lengths. I1- is bonded in a trigonal non-coplanar geometry to three equivalent Cu+1.67+ atoms. In the CuP4S4I ribbon, Cu+1.67+ is bonded to one P+1.50+ and three equivalent I1- atoms to form distorted corner-sharing CuPI3 tetrahedra. The Cu–P bond length is 2.21 Å. There are two shorter (2.63 Å) and one longer (2.65 Å) Cu–I bond lengths. There are three inequivalent P+1.50+ sites. In the first P+1.50+ site, P+1.50+ is bonded in a distorted water-like geometry to two S2- atoms. There are one shorter (2.12 Å) and one longer (2.14 Å) P–S bond lengths. 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 2.07 Å. In the third P+1.50+ site, P+1.50+ is bonded in a distorted trigonal non-coplanar geometry to one Cu+1.67+ and three S2- atoms. There are two shorter (2.13 Å) and one longer (2.15 Å) P–S bond lengths. There are three 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. In the third S2- site, S2- is bonded in an L-shaped geometry to two equivalent P+1.50+ atoms. I1- is bonded in a trigonal non-coplanar geometry to three equivalent Cu+1.67+ atoms.},
doi = {10.17188/1273095},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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