Materials Data on TiVS2 by Materials Project

doi:10.17188/1754887

Title: Materials Data on TiVS2 by Materials Project

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Abstract

TiVS2 is beta Sn-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Ti2+ is bonded to six S2- atoms to form distorted TiS6 octahedra that share corners with four equivalent TiS6 octahedra, corners with eight equivalent VS6 octahedra, edges with two equivalent TiS6 octahedra, edges with four equivalent VS6 octahedra, and faces with two equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Ti–S bond distances ranging from 2.37–2.63 Å. V2+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with four equivalent VS6 octahedra, corners with eight equivalent TiS6 octahedra, edges with two equivalent VS6 octahedra, edges with four equivalent TiS6 octahedra, and faces with two equivalent VS6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of V–S bond distances ranging from 2.36–2.53 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ti2+ and four equivalent V2+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent Ti2+ and two equivalent V2+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1216761

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; TiVS2; S-Ti-V

OSTI Identifier:: 1754887

DOI:: https://doi.org/10.17188/1754887

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                    The Materials Project. Materials Data on TiVS2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1754887.

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                    The Materials Project. Materials Data on TiVS2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1754887

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                    The Materials Project. 2020.  
"Materials Data on TiVS2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1754887.  https://www.osti.gov/servlets/purl/1754887. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1754887,

  title        = {Materials Data on TiVS2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TiVS2 is beta Sn-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Ti2+ is bonded to six S2- atoms to form distorted TiS6 octahedra that share corners with four equivalent TiS6 octahedra, corners with eight equivalent VS6 octahedra, edges with two equivalent TiS6 octahedra, edges with four equivalent VS6 octahedra, and faces with two equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Ti–S bond distances ranging from 2.37–2.63 Å. V2+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with four equivalent VS6 octahedra, corners with eight equivalent TiS6 octahedra, edges with two equivalent VS6 octahedra, edges with four equivalent TiS6 octahedra, and faces with two equivalent VS6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of V–S bond distances ranging from 2.36–2.53 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ti2+ and four equivalent V2+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent Ti2+ and two equivalent V2+ atoms.},

  doi          = {10.17188/1754887},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1754887

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