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Title: Materials Data on RbV(CuS2)2 by Materials Project

Abstract

RbV(CuS2)2 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Rb–S bond distances ranging from 3.43–3.76 Å. V5+ is bonded to four S2- atoms to form VS4 tetrahedra that share edges with four CuS4 tetrahedra. There are a spread of V–S bond distances ranging from 2.17–2.23 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six CuS4 tetrahedra and edges with two equivalent VS4 tetrahedra. There are two shorter (2.29 Å) and two longer (2.31 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and edges with two equivalent VS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.31 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Rb1+, one V5+, and two Cu1+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to onemore » Rb1+, one V5+, and three Cu1+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent Rb1+, one V5+, and one Cu1+ atom.« less

Publication Date:
Other Number(s):
mp-15998
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; RbV(CuS2)2; Cu-Rb-S-V
OSTI Identifier:
1191503
DOI:
https://doi.org/10.17188/1191503

Citation Formats

The Materials Project. Materials Data on RbV(CuS2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1191503.
The Materials Project. Materials Data on RbV(CuS2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1191503
The Materials Project. 2020. "Materials Data on RbV(CuS2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1191503. https://www.osti.gov/servlets/purl/1191503. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1191503,
title = {Materials Data on RbV(CuS2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {RbV(CuS2)2 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Rb–S bond distances ranging from 3.43–3.76 Å. V5+ is bonded to four S2- atoms to form VS4 tetrahedra that share edges with four CuS4 tetrahedra. There are a spread of V–S bond distances ranging from 2.17–2.23 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six CuS4 tetrahedra and edges with two equivalent VS4 tetrahedra. There are two shorter (2.29 Å) and two longer (2.31 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and edges with two equivalent VS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.31 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Rb1+, one V5+, and two Cu1+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Rb1+, one V5+, and three Cu1+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent Rb1+, one V5+, and one Cu1+ atom.},
doi = {10.17188/1191503},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}