Materials Data on Ti5CoSe10 by Materials Project

doi:10.17188/1679903

Title: Materials Data on Ti5CoSe10 by Materials Project

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Abstract

Ti5CoSe10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ti+3.60+ sites. In the first Ti+3.60+ site, Ti+3.60+ is bonded to six Se2- atoms to form TiSe6 octahedra that share corners with three equivalent CoSe6 octahedra and edges with six TiSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–Se bond distances ranging from 2.54–2.61 Å. In the second Ti+3.60+ site, Ti+3.60+ is bonded to six Se2- atoms to form TiSe6 octahedra that share corners with four equivalent CoSe6 octahedra and edges with six TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Ti–Se bond distances ranging from 2.56–2.59 Å. In the third Ti+3.60+ site, Ti+3.60+ is bonded to six Se2- atoms to form TiSe6 octahedra that share a cornercorner with one CoSe6 octahedra, edges with six TiSe6 octahedra, and a faceface with one CoSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–Se bond distances ranging from 2.55–2.60 Å. Co2+ is bonded to six Se2- atoms to form CoSe6 octahedra that share corners with twelve TiSe6 octahedra and faces with two equivalent TiSe6 octahedra. The corner-sharing octahedramore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-1217213

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; Ti5CoSe10; Co-Se-Ti

OSTI Identifier:: 1679903

DOI:: https://doi.org/10.17188/1679903

Citation Formats


                    The Materials Project. Materials Data on Ti5CoSe10 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1679903.

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                    The Materials Project. Materials Data on Ti5CoSe10 by Materials Project.  United States.  doi:https://doi.org/10.17188/1679903

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                    The Materials Project. 2020.  
"Materials Data on Ti5CoSe10 by Materials Project".  United States.  doi:https://doi.org/10.17188/1679903.  https://www.osti.gov/servlets/purl/1679903. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1679903,

  title        = {Materials Data on Ti5CoSe10 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ti5CoSe10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ti+3.60+ sites. In the first Ti+3.60+ site, Ti+3.60+ is bonded to six Se2- atoms to form TiSe6 octahedra that share corners with three equivalent CoSe6 octahedra and edges with six TiSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–Se bond distances ranging from 2.54–2.61 Å. In the second Ti+3.60+ site, Ti+3.60+ is bonded to six Se2- atoms to form TiSe6 octahedra that share corners with four equivalent CoSe6 octahedra and edges with six TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Ti–Se bond distances ranging from 2.56–2.59 Å. In the third Ti+3.60+ site, Ti+3.60+ is bonded to six Se2- atoms to form TiSe6 octahedra that share a cornercorner with one CoSe6 octahedra, edges with six TiSe6 octahedra, and a faceface with one CoSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–Se bond distances ranging from 2.55–2.60 Å. Co2+ is bonded to six Se2- atoms to form CoSe6 octahedra that share corners with twelve TiSe6 octahedra and faces with two equivalent TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are four shorter (2.51 Å) and two longer (2.52 Å) Co–Se bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Ti+3.60+ and one Co2+ atom. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Ti+3.60+ atoms. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Ti+3.60+ and one Co2+ atom. In the fourth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Ti+3.60+ and one Co2+ atom. In the fifth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Ti+3.60+ atoms.},

  doi          = {10.17188/1679903},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1679903

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