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Title: Materials Data on Ta8Ni(CS2)4 by Materials Project

Abstract

Ta8Ni(CS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ta+3.75+ sites. In the first Ta+3.75+ site, Ta+3.75+ is bonded to three C4- and three S2- atoms to form TaC3S3 octahedra that share corners with two equivalent NiS6 octahedra, corners with three equivalent TaC3S3 octahedra, and edges with nine TaC3S3 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. There are two shorter (2.23 Å) and one longer (2.24 Å) Ta–C bond lengths. There are one shorter (2.49 Å) and two longer (2.52 Å) Ta–S bond lengths. In the second Ta+3.75+ site, Ta+3.75+ is bonded to three equivalent C4- and three equivalent S2- atoms to form TaC3S3 octahedra that share corners with three equivalent TaC3S3 octahedra, edges with nine equivalent TaC3S3 octahedra, and a faceface with one NiS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–C bond lengths are 2.23 Å. All Ta–S bond lengths are 2.53 Å. Ni2+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with twelve equivalent TaC3S3 octahedra and faces with two equivalent TaC3S3 octahedra. The corner-sharing octahedral tilt angles are 46°. All Ni–S bond lengths are 2.40 Å. There are twomore » inequivalent C4- sites. In the first C4- site, C4- is bonded to six Ta+3.75+ atoms to form CTa6 octahedra that share corners with six equivalent STa3Ni trigonal pyramids, edges with six CTa6 octahedra, and edges with four equivalent STa3Ni trigonal pyramids. In the second C4- site, C4- is bonded to six equivalent Ta+3.75+ atoms to form CTa6 octahedra that share edges with six equivalent CTa6 octahedra and edges with six equivalent STa3Ni trigonal pyramids. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ta+3.75+ and one Ni2+ atom to form distorted STa3Ni trigonal pyramids that share corners with three equivalent CTa6 octahedra, corners with five equivalent STa3Ni trigonal pyramids, edges with three CTa6 octahedra, and edges with two equivalent STa3Ni trigonal pyramids. The corner-sharing octahedra tilt angles range from 9–10°. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ta+3.75+ atoms.« less

Publication Date:
Other Number(s):
mp-1218138
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; Ta8Ni(CS2)4; C-Ni-S-Ta
OSTI Identifier:
1729132
DOI:
https://doi.org/10.17188/1729132

Citation Formats

The Materials Project. Materials Data on Ta8Ni(CS2)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1729132.
The Materials Project. Materials Data on Ta8Ni(CS2)4 by Materials Project. United States. doi:https://doi.org/10.17188/1729132
The Materials Project. 2020. "Materials Data on Ta8Ni(CS2)4 by Materials Project". United States. doi:https://doi.org/10.17188/1729132. https://www.osti.gov/servlets/purl/1729132. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1729132,
title = {Materials Data on Ta8Ni(CS2)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ta8Ni(CS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ta+3.75+ sites. In the first Ta+3.75+ site, Ta+3.75+ is bonded to three C4- and three S2- atoms to form TaC3S3 octahedra that share corners with two equivalent NiS6 octahedra, corners with three equivalent TaC3S3 octahedra, and edges with nine TaC3S3 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. There are two shorter (2.23 Å) and one longer (2.24 Å) Ta–C bond lengths. There are one shorter (2.49 Å) and two longer (2.52 Å) Ta–S bond lengths. In the second Ta+3.75+ site, Ta+3.75+ is bonded to three equivalent C4- and three equivalent S2- atoms to form TaC3S3 octahedra that share corners with three equivalent TaC3S3 octahedra, edges with nine equivalent TaC3S3 octahedra, and a faceface with one NiS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–C bond lengths are 2.23 Å. All Ta–S bond lengths are 2.53 Å. Ni2+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with twelve equivalent TaC3S3 octahedra and faces with two equivalent TaC3S3 octahedra. The corner-sharing octahedral tilt angles are 46°. All Ni–S bond lengths are 2.40 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Ta+3.75+ atoms to form CTa6 octahedra that share corners with six equivalent STa3Ni trigonal pyramids, edges with six CTa6 octahedra, and edges with four equivalent STa3Ni trigonal pyramids. In the second C4- site, C4- is bonded to six equivalent Ta+3.75+ atoms to form CTa6 octahedra that share edges with six equivalent CTa6 octahedra and edges with six equivalent STa3Ni trigonal pyramids. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ta+3.75+ and one Ni2+ atom to form distorted STa3Ni trigonal pyramids that share corners with three equivalent CTa6 octahedra, corners with five equivalent STa3Ni trigonal pyramids, edges with three CTa6 octahedra, and edges with two equivalent STa3Ni trigonal pyramids. The corner-sharing octahedra tilt angles range from 9–10°. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ta+3.75+ atoms.},
doi = {10.17188/1729132},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}