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Title: Materials Data on Nb4Ni(CS2)2 by Materials Project

Abstract

Nb4Ni(CS2)2 crystallizes in the monoclinic P2/m 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 to three C4- and three S2- atoms to form NbC3S3 octahedra that share corners with three equivalent NbC3S3 octahedra, corners with four equivalent NiS6 octahedra, and edges with nine NbC3S3 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. There are one shorter (2.20 Å) and two longer (2.26 Å) Nb–C bond lengths. There are two shorter (2.52 Å) and one longer (2.59 Å) Nb–S bond lengths. In the second Nb+3.50+ site, Nb+3.50+ is bonded to three C4- and three S2- atoms to form NbC3S3 octahedra that share corners with two equivalent NiS6 octahedra, corners with three equivalent NbC3S3 octahedra, edges with nine NbC3S3 octahedra, and a faceface with one NiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. There are two shorter (2.22 Å) and one longer (2.27 Å) Nb–C bond lengths. There are one shorter (2.52 Å) and two longer (2.57 Å) Nb–S bond lengths. Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve NbC3S3 octahedra, edges with two equivalent NiS6 octahedra, and facesmore » with two equivalent NbC3S3 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are two shorter (2.35 Å) and four longer (2.37 Å) Ni–S bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Nb+3.50+ atoms to form CNb6 octahedra that share corners with six equivalent SNb3Ni trigonal pyramids, edges with six CNb6 octahedra, and edges with two equivalent SNb3Ni trigonal pyramids. In the second C4- site, C4- is bonded to six Nb+3.50+ atoms to form CNb6 octahedra that share edges with six CNb6 octahedra and edges with four equivalent SNb3Ni trigonal pyramids. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Nb+3.50+ and two equivalent Ni2+ atoms. In the second S2- site, S2- is bonded to three Nb+3.50+ and one Ni2+ atom to form distorted SNb3Ni trigonal pyramids that share corners with three equivalent CNb6 octahedra, corners with three equivalent SNb3Ni trigonal pyramids, and edges with three CNb6 octahedra. The corner-sharing octahedral tilt angles are 11°.« less

Authors:
Publication Date:
Other Number(s):
mp-1220518
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; Nb4Ni(CS2)2; C-Nb-Ni-S
OSTI Identifier:
1717231
DOI:
https://doi.org/10.17188/1717231

Citation Formats

The Materials Project. Materials Data on Nb4Ni(CS2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1717231.
The Materials Project. Materials Data on Nb4Ni(CS2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1717231
The Materials Project. 2020. "Materials Data on Nb4Ni(CS2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1717231. https://www.osti.gov/servlets/purl/1717231. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1717231,
title = {Materials Data on Nb4Ni(CS2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Nb4Ni(CS2)2 crystallizes in the monoclinic P2/m 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 to three C4- and three S2- atoms to form NbC3S3 octahedra that share corners with three equivalent NbC3S3 octahedra, corners with four equivalent NiS6 octahedra, and edges with nine NbC3S3 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. There are one shorter (2.20 Å) and two longer (2.26 Å) Nb–C bond lengths. There are two shorter (2.52 Å) and one longer (2.59 Å) Nb–S bond lengths. In the second Nb+3.50+ site, Nb+3.50+ is bonded to three C4- and three S2- atoms to form NbC3S3 octahedra that share corners with two equivalent NiS6 octahedra, corners with three equivalent NbC3S3 octahedra, edges with nine NbC3S3 octahedra, and a faceface with one NiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. There are two shorter (2.22 Å) and one longer (2.27 Å) Nb–C bond lengths. There are one shorter (2.52 Å) and two longer (2.57 Å) Nb–S bond lengths. Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve NbC3S3 octahedra, edges with two equivalent NiS6 octahedra, and faces with two equivalent NbC3S3 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are two shorter (2.35 Å) and four longer (2.37 Å) Ni–S bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Nb+3.50+ atoms to form CNb6 octahedra that share corners with six equivalent SNb3Ni trigonal pyramids, edges with six CNb6 octahedra, and edges with two equivalent SNb3Ni trigonal pyramids. In the second C4- site, C4- is bonded to six Nb+3.50+ atoms to form CNb6 octahedra that share edges with six CNb6 octahedra and edges with four equivalent SNb3Ni trigonal pyramids. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Nb+3.50+ and two equivalent Ni2+ atoms. In the second S2- site, S2- is bonded to three Nb+3.50+ and one Ni2+ atom to form distorted SNb3Ni trigonal pyramids that share corners with three equivalent CNb6 octahedra, corners with three equivalent SNb3Ni trigonal pyramids, and edges with three CNb6 octahedra. The corner-sharing octahedral tilt angles are 11°.},
doi = {10.17188/1717231},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}