Materials Data on Ti4ZnS8 by Materials Project

doi:10.17188/1318173

Title: Materials Data on Ti4ZnS8 by Materials Project

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Abstract

Ti4ZnS8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six S2- atoms to form TiS6 octahedra that share edges with two equivalent ZnS6 octahedra and edges with six TiS6 octahedra. There are two shorter (2.42 Å) and four longer (2.44 Å) Ti–S bond lengths. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six S2- atoms to form TiS6 octahedra that share edges with two equivalent ZnS6 octahedra and edges with six TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.42–2.45 Å. In the third Ti+3.50+ site, Ti+3.50+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six equivalent ZnS6 octahedra and edges with six TiS6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Ti–S bond lengths are 2.47 Å. Zn2+ is bonded to six S2- atoms to form ZnS6 octahedra that share corners with six equivalent TiS6 octahedra and edges with six TiS6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Zn–S bond lengths are 2.56 Å. There are three inequivalent S2- sites. In the first S2- site, S2- ismore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 22 00:00:00 EDT 2020

Other Number(s):: mvc-11313

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; Ti4ZnS8; S-Ti-Zn

OSTI Identifier:: 1318173

DOI:: https://doi.org/10.17188/1318173

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                    The Materials Project. Materials Data on Ti4ZnS8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1318173.

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                    The Materials Project. Materials Data on Ti4ZnS8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1318173

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                    The Materials Project. 2020.  
"Materials Data on Ti4ZnS8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1318173.  https://www.osti.gov/servlets/purl/1318173. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1318173,

  title        = {Materials Data on Ti4ZnS8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ti4ZnS8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six S2- atoms to form TiS6 octahedra that share edges with two equivalent ZnS6 octahedra and edges with six TiS6 octahedra. There are two shorter (2.42 Å) and four longer (2.44 Å) Ti–S bond lengths. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six S2- atoms to form TiS6 octahedra that share edges with two equivalent ZnS6 octahedra and edges with six TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.42–2.45 Å. In the third Ti+3.50+ site, Ti+3.50+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six equivalent ZnS6 octahedra and edges with six TiS6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Ti–S bond lengths are 2.47 Å. Zn2+ is bonded to six S2- atoms to form ZnS6 octahedra that share corners with six equivalent TiS6 octahedra and edges with six TiS6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Zn–S bond lengths are 2.56 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.50+ and one Zn2+ atom. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.50+ and one Zn2+ atom. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.50+ atoms.},

  doi          = {10.17188/1318173},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 22 00:00:00 EDT 2020},

  month        = {Wed Jul 22 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1318173

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