Materials Data on CsTi5Se8 by Materials Project

doi:10.17188/1728895

Title: Materials Data on CsTi5Se8 by Materials Project

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Abstract

CsTi5Se8 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are four shorter (3.66 Å) and six longer (3.67 Å) Cs–Se bond lengths. There are three inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.58 Å) and four longer (2.63 Å) Ti–Se bond lengths. In the second Ti3+ site, Ti3+ is bonded to six Se2- atoms to form a mixture of face, edge, and corner-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Ti–Se bond distances ranging from 2.48–2.77 Å. In the third Ti3+ site, Ti3+ is bonded to six Se2- atoms to form a mixture of face, edge, and corner-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Ti–Se bond distances ranging from 2.51–2.66 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+more »« less

Authors:: The Materials Project

Publication Date:: Thu Jul 19 00:00:00 EDT 2018

Other Number(s):: mp-1105859

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; CsTi5Se8; Cs-Se-Ti

OSTI Identifier:: 1728895

DOI:: https://doi.org/10.17188/1728895

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                    The Materials Project. Materials Data on CsTi5Se8 by Materials Project.  United States: N. p., 2018. 
        Web.  doi:10.17188/1728895.

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                    The Materials Project. Materials Data on CsTi5Se8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1728895

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                    The Materials Project. 2018.  
"Materials Data on CsTi5Se8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1728895.  https://www.osti.gov/servlets/purl/1728895. Pub date:Thu Jul 19 00:00:00 EDT 2018

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@article{osti_1728895,

  title        = {Materials Data on CsTi5Se8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsTi5Se8 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are four shorter (3.66 Å) and six longer (3.67 Å) Cs–Se bond lengths. There are three inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.58 Å) and four longer (2.63 Å) Ti–Se bond lengths. In the second Ti3+ site, Ti3+ is bonded to six Se2- atoms to form a mixture of face, edge, and corner-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Ti–Se bond distances ranging from 2.48–2.77 Å. In the third Ti3+ site, Ti3+ is bonded to six Se2- atoms to form a mixture of face, edge, and corner-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Ti–Se bond distances ranging from 2.51–2.66 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and four Ti3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Ti3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three equivalent Ti3+ atoms. In the fourth Se2- site, Se2- is bonded to five Ti3+ atoms to form distorted edge-sharing SeTi5 square pyramids.},

  doi          = {10.17188/1728895},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 19 00:00:00 EDT 2018},

  month        = {Thu Jul 19 00:00:00 EDT 2018}

}

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DOI: https://doi.org/10.17188/1728895

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