Materials Data on Ti4CoS8 by Materials Project

doi:10.17188/1757610

Title: Materials Data on Ti4CoS8 by Materials Project

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Abstract

Ti4CoS8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two 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 corners with two equivalent CoS6 octahedra, edges with six TiS6 octahedra, and a faceface with one CoS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–S bond distances ranging from 2.38–2.46 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with four equivalent CoS6 octahedra and edges with six TiS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–S bond distances ranging from 2.41–2.47 Å. Co2+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with twelve TiS6 octahedra and faces with two equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are four shorter (2.36 Å) and two longer (2.38 Å) Co–S bond lengths. 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 Co2+ atom. In the second S2- site, S2-more »« less

Authors:: The Materials Project

Publication Date:: Thu Sep 03 00:00:00 EDT 2020

Other Number(s):: mp-1105097

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; Ti4CoS8; Co-S-Ti

OSTI Identifier:: 1757610

DOI:: https://doi.org/10.17188/1757610

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                    The Materials Project. Materials Data on Ti4CoS8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1757610.

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                    The Materials Project. Materials Data on Ti4CoS8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1757610

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                    The Materials Project. 2020.  
"Materials Data on Ti4CoS8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1757610.  https://www.osti.gov/servlets/purl/1757610. Pub date:Thu Sep 03 00:00:00 EDT 2020

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@article{osti_1757610,

  title        = {Materials Data on Ti4CoS8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ti4CoS8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two 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 corners with two equivalent CoS6 octahedra, edges with six TiS6 octahedra, and a faceface with one CoS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–S bond distances ranging from 2.38–2.46 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with four equivalent CoS6 octahedra and edges with six TiS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–S bond distances ranging from 2.41–2.47 Å. Co2+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with twelve TiS6 octahedra and faces with two equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are four shorter (2.36 Å) and two longer (2.38 Å) Co–S bond lengths. 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 Co2+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.50+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.50+ and one Co2+ atom.},

  doi          = {10.17188/1757610},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Sep 03 00:00:00 EDT 2020},

  month        = {Thu Sep 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1757610

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