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Title: Materials Data on Nb2CoS4 by Materials Project

Abstract

CoNb2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nb–S bond distances ranging from 2.55–2.73 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six S2- atoms to form distorted NbS6 octahedra that share corners with three equivalent CoS6 octahedra, edges with two equivalent CoS6 octahedra, and edges with four equivalent NbS6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Nb–S bond distances ranging from 2.46–2.67 Å. Co1+ is bonded to six S2- atoms to form distorted CoS6 octahedra that share corners with three equivalent NbS6 octahedra, edges with two equivalent NbS6 octahedra, and edges with two equivalent CoS6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Co–S bond distances ranging from 2.23–2.88 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three Nb+3.50+ and one Co1+ atom to form distorted corner-sharing SNb3Co tetrahedra. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Nb+3.50+ andmore » two equivalent Co1+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Nb+3.50+ and two equivalent Co1+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to five Nb+3.50+ and one Co1+ atom.« less

Publication Date:
Other Number(s):
mp-1210385
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; Nb2CoS4; Co-Nb-S
OSTI Identifier:
1667141
DOI:
https://doi.org/10.17188/1667141

Citation Formats

The Materials Project. Materials Data on Nb2CoS4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1667141.
The Materials Project. Materials Data on Nb2CoS4 by Materials Project. United States. doi:https://doi.org/10.17188/1667141
The Materials Project. 2019. "Materials Data on Nb2CoS4 by Materials Project". United States. doi:https://doi.org/10.17188/1667141. https://www.osti.gov/servlets/purl/1667141. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1667141,
title = {Materials Data on Nb2CoS4 by Materials Project},
author = {The Materials Project},
abstractNote = {CoNb2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nb–S bond distances ranging from 2.55–2.73 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six S2- atoms to form distorted NbS6 octahedra that share corners with three equivalent CoS6 octahedra, edges with two equivalent CoS6 octahedra, and edges with four equivalent NbS6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Nb–S bond distances ranging from 2.46–2.67 Å. Co1+ is bonded to six S2- atoms to form distorted CoS6 octahedra that share corners with three equivalent NbS6 octahedra, edges with two equivalent NbS6 octahedra, and edges with two equivalent CoS6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Co–S bond distances ranging from 2.23–2.88 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three Nb+3.50+ and one Co1+ atom to form distorted corner-sharing SNb3Co tetrahedra. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Nb+3.50+ and two equivalent Co1+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Nb+3.50+ and two equivalent Co1+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to five Nb+3.50+ and one Co1+ atom.},
doi = {10.17188/1667141},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}