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Title: Materials Data on VCu(PS3)2 by Materials Project

Abstract

CuVP2S6 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one CuVP2S6 sheet oriented in the (0, 0, 1) direction. V3+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of V–S bond distances ranging from 2.35–2.61 Å. Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.23 Å) and one longer (2.24 Å) Cu–S bond lengths. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.02 Å) and one longer (2.07 Å) P–S bond lengths. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.06 Å) and one longer (2.09 Å) P–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one V3+, one Cu1+, and one P4+ atom. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to one V3+ and one P4+ atom. In the third S2- site, S2- is bonded inmore » a water-like geometry to one V3+ and one P4+ atom. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one V3+, one Cu1+, and one P4+ atom. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one V3+, one Cu1+, and one P4+ atom. In the sixth S2- site, S2- is bonded in a water-like geometry to one V3+ and one P4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1216387
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; VCu(PS3)2; Cu-P-S-V
OSTI Identifier:
1711188
DOI:
https://doi.org/10.17188/1711188

Citation Formats

The Materials Project. Materials Data on VCu(PS3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1711188.
The Materials Project. Materials Data on VCu(PS3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1711188
The Materials Project. 2020. "Materials Data on VCu(PS3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1711188. https://www.osti.gov/servlets/purl/1711188. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1711188,
title = {Materials Data on VCu(PS3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CuVP2S6 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one CuVP2S6 sheet oriented in the (0, 0, 1) direction. V3+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of V–S bond distances ranging from 2.35–2.61 Å. Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.23 Å) and one longer (2.24 Å) Cu–S bond lengths. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.02 Å) and one longer (2.07 Å) P–S bond lengths. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.06 Å) and one longer (2.09 Å) P–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one V3+, one Cu1+, and one P4+ atom. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to one V3+ and one P4+ atom. In the third S2- site, S2- is bonded in a water-like geometry to one V3+ and one P4+ atom. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one V3+, one Cu1+, and one P4+ atom. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one V3+, one Cu1+, and one P4+ atom. In the sixth S2- site, S2- is bonded in a water-like geometry to one V3+ and one P4+ atom.},
doi = {10.17188/1711188},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}