Materials Data on Ta6Cr(CS2)3 by Materials Project

doi:10.17188/1694711

Title: Materials Data on Ta6Cr(CS2)3 by Materials Project

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Abstract

Ta6Cr(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, corners with three equivalent CrS6 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. There are two shorter (2.52 Å) and one longer (2.53 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, edges with nine TaC3S3 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are one shorter (2.22 Å) and two longer (2.23 Å) Ta–C bond lengths. All Ta–S bond lengths are 2.56 Å. Cr2+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with twelve equivalent TaC3S3 octahedra and faces with two equivalent TaC3S3 octahedra. The corner-sharing octahedral tilt angles are 46°. There are two shorter (2.41 Å) and fourmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1218070

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; Ta6Cr(CS2)3; C-Cr-S-Ta

OSTI Identifier:: 1694711

DOI:: https://doi.org/10.17188/1694711

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                    The Materials Project. Materials Data on Ta6Cr(CS2)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1694711.

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                    The Materials Project. Materials Data on Ta6Cr(CS2)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1694711

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                    The Materials Project. 2020.  
"Materials Data on Ta6Cr(CS2)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1694711.  https://www.osti.gov/servlets/purl/1694711. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1694711,

  title        = {Materials Data on Ta6Cr(CS2)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ta6Cr(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, corners with three equivalent CrS6 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. There are two shorter (2.52 Å) and one longer (2.53 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, edges with nine TaC3S3 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are one shorter (2.22 Å) and two longer (2.23 Å) Ta–C bond lengths. All Ta–S bond lengths are 2.56 Å. Cr2+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with twelve equivalent TaC3S3 octahedra and faces with two equivalent TaC3S3 octahedra. The corner-sharing octahedral tilt angles are 46°. There are two shorter (2.41 Å) and four longer (2.42 Å) Cr–S bond lengths. 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 STa3Cr trigonal pyramids, edges with six equivalent CTa6 octahedra, and edges with six STa3Cr 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 STa3Cr trigonal pyramids, edges with six CTa6 octahedra, and edges with six STa3Cr trigonal pyramids. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ta+3.67+ and one Cr2+ atom to form distorted STa3Cr trigonal pyramids that share corners with three CTa6 octahedra, corners with seven STa3Cr trigonal pyramids, edges with three CTa6 octahedra, and edges with two STa3Cr trigonal pyramids. The corner-sharing octahedra tilt angles range from 10–11°. In the second S2- site, S2- is bonded to three Ta+3.67+ and one Cr2+ atom to form distorted STa3Cr trigonal pyramids that share corners with three CTa6 octahedra, corners with seven STa3Cr trigonal pyramids, edges with three CTa6 octahedra, and edges with two equivalent STa3Cr trigonal pyramids. The corner-sharing octahedra tilt angles range from 10–11°.},

  doi          = {10.17188/1694711},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1694711

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