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Title: Materials Data on Nb3CrS6 by Materials Project

Abstract

CrNb3S6 is Ilmenite-like structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with six equivalent CrS6 octahedra and edges with six equivalent NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. All Nb–S bond lengths are 2.50 Å. In the second Nb3+ site, Nb3+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with three equivalent CrS6 octahedra, edges with six NbS6 pentagonal pyramids, and a faceface with one CrS6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are three shorter (2.49 Å) and three longer (2.51 Å) Nb–S bond lengths. Cr3+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with twelve NbS6 pentagonal pyramids and faces with two equivalent NbS6 pentagonal pyramids. All Cr–S bond lengths are 2.42 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to three Nb3+ and one Cr3+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1189260
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; Nb3CrS6; Cr-Nb-S
OSTI Identifier:
1740439
DOI:
https://doi.org/10.17188/1740439

Citation Formats

The Materials Project. Materials Data on Nb3CrS6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1740439.
The Materials Project. Materials Data on Nb3CrS6 by Materials Project. United States. doi:https://doi.org/10.17188/1740439
The Materials Project. 2020. "Materials Data on Nb3CrS6 by Materials Project". United States. doi:https://doi.org/10.17188/1740439. https://www.osti.gov/servlets/purl/1740439. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1740439,
title = {Materials Data on Nb3CrS6 by Materials Project},
author = {The Materials Project},
abstractNote = {CrNb3S6 is Ilmenite-like structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with six equivalent CrS6 octahedra and edges with six equivalent NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. All Nb–S bond lengths are 2.50 Å. In the second Nb3+ site, Nb3+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with three equivalent CrS6 octahedra, edges with six NbS6 pentagonal pyramids, and a faceface with one CrS6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are three shorter (2.49 Å) and three longer (2.51 Å) Nb–S bond lengths. Cr3+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with twelve NbS6 pentagonal pyramids and faces with two equivalent NbS6 pentagonal pyramids. All Cr–S bond lengths are 2.42 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to three Nb3+ and one Cr3+ atom.},
doi = {10.17188/1740439},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}