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Title: Materials Data on Ta6Mn(CS2)3 by Materials Project

Abstract

Ta6Mn(CS2)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ta+3.67+ sites. In the first Ta+3.67+ site, Ta+3.67+ is bonded to three C4- and three S2- atoms to form TaC3S3 octahedra that share corners with three TaC3S3 octahedra, edges with nine TaC3S3 octahedra, and a faceface with one MnS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.23 Å) and two longer (2.24 Å) Ta–C bond lengths. There are two shorter (2.55 Å) and one longer (2.56 Å) Ta–S bond lengths. In the second Ta+3.67+ site, Ta+3.67+ is bonded to three C4- and three S2- atoms to form TaC3S3 octahedra that share corners with three TaC3S3 octahedra, corners with three equivalent MnS6 octahedra, and edges with nine TaC3S3 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. There are one shorter (2.22 Å) and two longer (2.23 Å) Ta–C bond lengths. All Ta–S bond lengths are 2.52 Å. Mn2+ is bonded to six S2- atoms to form MnS6 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 Mn–S bond lengths are 2.48 Å. There aremore » two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Ta+3.67+ atoms to form CTa6 octahedra that share corners with six STa3Mn trigonal pyramids, edges with six CTa6 octahedra, and edges with six STa3Mn trigonal pyramids. In the second C4- site, C4- is bonded to six Ta+3.67+ atoms to form CTa6 octahedra that share corners with six STa3Mn trigonal pyramids, edges with six equivalent CTa6 octahedra, and edges with six STa3Mn trigonal pyramids. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ta+3.67+ and one Mn2+ atom to form distorted STa3Mn trigonal pyramids that share corners with three CTa6 octahedra, corners with seven STa3Mn trigonal pyramids, edges with three CTa6 octahedra, and edges with two equivalent STa3Mn trigonal pyramids. The corner-sharing octahedral tilt angles are 10°. In the second S2- site, S2- is bonded to three Ta+3.67+ and one Mn2+ atom to form distorted STa3Mn trigonal pyramids that share corners with three CTa6 octahedra, corners with seven STa3Mn trigonal pyramids, edges with three CTa6 octahedra, and edges with two STa3Mn trigonal pyramids. The corner-sharing octahedral tilt angles are 10°.« less

Publication Date:
Other Number(s):
mp-1218119
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; Ta6Mn(CS2)3; C-Mn-S-Ta
OSTI Identifier:
1652161
DOI:
https://doi.org/10.17188/1652161

Citation Formats

The Materials Project. Materials Data on Ta6Mn(CS2)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1652161.
The Materials Project. Materials Data on Ta6Mn(CS2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1652161
The Materials Project. 2020. "Materials Data on Ta6Mn(CS2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1652161. https://www.osti.gov/servlets/purl/1652161. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1652161,
title = {Materials Data on Ta6Mn(CS2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ta6Mn(CS2)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ta+3.67+ sites. In the first Ta+3.67+ site, Ta+3.67+ is bonded to three C4- and three S2- atoms to form TaC3S3 octahedra that share corners with three TaC3S3 octahedra, edges with nine TaC3S3 octahedra, and a faceface with one MnS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.23 Å) and two longer (2.24 Å) Ta–C bond lengths. There are two shorter (2.55 Å) and one longer (2.56 Å) Ta–S bond lengths. In the second Ta+3.67+ site, Ta+3.67+ is bonded to three C4- and three S2- atoms to form TaC3S3 octahedra that share corners with three TaC3S3 octahedra, corners with three equivalent MnS6 octahedra, and edges with nine TaC3S3 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. There are one shorter (2.22 Å) and two longer (2.23 Å) Ta–C bond lengths. All Ta–S bond lengths are 2.52 Å. Mn2+ is bonded to six S2- atoms to form MnS6 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 Mn–S bond lengths are 2.48 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Ta+3.67+ atoms to form CTa6 octahedra that share corners with six STa3Mn trigonal pyramids, edges with six CTa6 octahedra, and edges with six STa3Mn trigonal pyramids. In the second C4- site, C4- is bonded to six Ta+3.67+ atoms to form CTa6 octahedra that share corners with six STa3Mn trigonal pyramids, edges with six equivalent CTa6 octahedra, and edges with six STa3Mn trigonal pyramids. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ta+3.67+ and one Mn2+ atom to form distorted STa3Mn trigonal pyramids that share corners with three CTa6 octahedra, corners with seven STa3Mn trigonal pyramids, edges with three CTa6 octahedra, and edges with two equivalent STa3Mn trigonal pyramids. The corner-sharing octahedral tilt angles are 10°. In the second S2- site, S2- is bonded to three Ta+3.67+ and one Mn2+ atom to form distorted STa3Mn trigonal pyramids that share corners with three CTa6 octahedra, corners with seven STa3Mn trigonal pyramids, edges with three CTa6 octahedra, and edges with two STa3Mn trigonal pyramids. The corner-sharing octahedral tilt angles are 10°.},
doi = {10.17188/1652161},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}