Materials Data on Cs(Ti3Se4)2 by Materials Project

doi:10.17188/1690654

Title: Materials Data on Cs(Ti3Se4)2 by Materials Project

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Abstract

Cs(Ti3Se4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six Se2- atoms. All Cs–Se bond lengths are 3.48 Å. There are three inequivalent Ti+2.50+ sites. In the first Ti+2.50+ site, Ti+2.50+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Ti–Se bond distances ranging from 2.55–2.70 Å. In the second Ti+2.50+ site, Ti+2.50+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Ti–Se bond distances ranging from 2.54–2.70 Å. In the third Ti+2.50+ site, Ti+2.50+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Ti–Se bond distances ranging from 2.54–2.70 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Ti+2.50+ atoms to form distorted face-sharing SeTi6 pentagonal pyramids. In the second Se2- site, Se2- is bonded in amore »« less

Authors:: The Materials Project

Publication Date:: Sun Jan 13 00:00:00 EST 2019

Other Number(s):: mp-1229235

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; Cs(Ti3Se4)2; Cs-Se-Ti

OSTI Identifier:: 1690654

DOI:: https://doi.org/10.17188/1690654

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                    The Materials Project. Materials Data on Cs(Ti3Se4)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1690654.

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                    The Materials Project. Materials Data on Cs(Ti3Se4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1690654

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                    The Materials Project. 2019.  
"Materials Data on Cs(Ti3Se4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1690654.  https://www.osti.gov/servlets/purl/1690654. Pub date:Sun Jan 13 00:00:00 EST 2019

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@article{osti_1690654,

  title        = {Materials Data on Cs(Ti3Se4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs(Ti3Se4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six Se2- atoms. All Cs–Se bond lengths are 3.48 Å. There are three inequivalent Ti+2.50+ sites. In the first Ti+2.50+ site, Ti+2.50+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Ti–Se bond distances ranging from 2.55–2.70 Å. In the second Ti+2.50+ site, Ti+2.50+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Ti–Se bond distances ranging from 2.54–2.70 Å. In the third Ti+2.50+ site, Ti+2.50+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Ti–Se bond distances ranging from 2.54–2.70 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Ti+2.50+ atoms to form distorted face-sharing SeTi6 pentagonal pyramids. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Cs1+ and four Ti+2.50+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to one Cs1+ and four Ti+2.50+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Cs1+ and four Ti+2.50+ atoms.},

  doi          = {10.17188/1690654},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun Jan 13 00:00:00 EST 2019},

  month        = {Sun Jan 13 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1690654

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