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Title: Materials Data on Cu3P4(SI)3 by Materials Project

Abstract

(CuI)3P4S3 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of four tetraphosphorus trisulfide molecules and two CuI sheets oriented in the (0, 0, 1) direction. In each CuI sheet, there are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded in a distorted trigonal non-coplanar geometry to three I1- atoms. There are one shorter (2.63 Å) and two longer (2.66 Å) Cu–I bond lengths. In the second Cu+1.67+ site, Cu+1.67+ is bonded in a distorted trigonal non-coplanar geometry to three I1- atoms. There are one shorter (2.63 Å) and two longer (2.65 Å) Cu–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a trigonal non-coplanar geometry to three Cu+1.67+ atoms. In the second I1- site, I1- is bonded in a trigonal non-coplanar geometry to three Cu+1.67+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-559307
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; Cu3P4(SI)3; Cu-I-P-S
OSTI Identifier:
1270797
DOI:
10.17188/1270797

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Cu3P4(SI)3 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1270797.
Persson, Kristin, & Project, Materials. Materials Data on Cu3P4(SI)3 by Materials Project. United States. doi:10.17188/1270797.
Persson, Kristin, and Project, Materials. 2014. "Materials Data on Cu3P4(SI)3 by Materials Project". United States. doi:10.17188/1270797. https://www.osti.gov/servlets/purl/1270797. Pub date:Sat Mar 08 00:00:00 EST 2014
@article{osti_1270797,
title = {Materials Data on Cu3P4(SI)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {(CuI)3P4S3 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of four tetraphosphorus trisulfide molecules and two CuI sheets oriented in the (0, 0, 1) direction. In each CuI sheet, there are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded in a distorted trigonal non-coplanar geometry to three I1- atoms. There are one shorter (2.63 Å) and two longer (2.66 Å) Cu–I bond lengths. In the second Cu+1.67+ site, Cu+1.67+ is bonded in a distorted trigonal non-coplanar geometry to three I1- atoms. There are one shorter (2.63 Å) and two longer (2.65 Å) Cu–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a trigonal non-coplanar geometry to three Cu+1.67+ atoms. In the second I1- site, I1- is bonded in a trigonal non-coplanar geometry to three Cu+1.67+ atoms.},
doi = {10.17188/1270797},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {3}
}

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