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Title: Materials Data on NbCrS5 by Materials Project

Abstract

NbCrS5 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one NbCrS5 sheet oriented in the (1, 0, 0) direction. Nb5+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nb–S bond distances ranging from 2.53–2.63 Å. Cr5+ is bonded to six S2- atoms to form edge-sharing CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.29–2.47 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Cr5+ atoms. In the second S2- site, S2- is bonded to three equivalent Nb5+ and one Cr5+ atom to form a mixture of distorted edge and corner-sharing SNb3Cr trigonal pyramids. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent Cr5+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one S2- atom. The S–S bond length is 2.05 Å. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one S2- atom.

Authors:
Publication Date:
Other Number(s):
mp-1209946
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; NbCrS5; Cr-Nb-S
OSTI Identifier:
1686990
DOI:
https://doi.org/10.17188/1686990

Citation Formats

The Materials Project. Materials Data on NbCrS5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1686990.
The Materials Project. Materials Data on NbCrS5 by Materials Project. United States. doi:https://doi.org/10.17188/1686990
The Materials Project. 2020. "Materials Data on NbCrS5 by Materials Project". United States. doi:https://doi.org/10.17188/1686990. https://www.osti.gov/servlets/purl/1686990. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1686990,
title = {Materials Data on NbCrS5 by Materials Project},
author = {The Materials Project},
abstractNote = {NbCrS5 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one NbCrS5 sheet oriented in the (1, 0, 0) direction. Nb5+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nb–S bond distances ranging from 2.53–2.63 Å. Cr5+ is bonded to six S2- atoms to form edge-sharing CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.29–2.47 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Cr5+ atoms. In the second S2- site, S2- is bonded to three equivalent Nb5+ and one Cr5+ atom to form a mixture of distorted edge and corner-sharing SNb3Cr trigonal pyramids. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent Cr5+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one S2- atom. The S–S bond length is 2.05 Å. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one S2- atom.},
doi = {10.17188/1686990},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}