Materials Data on RbTi5Se8 by Materials Project

doi:10.17188/1314752

Title: Materials Data on RbTi5Se8 by Materials Project

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Abstract

RbTi5Se8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.56–3.63 Å. 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°. All Ti–Se bond lengths are 2.60 Å. 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 47–53°. There are a spread of Ti–Se bond distances ranging from 2.52–2.73 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 47–53°. There are a spread of Ti–Se bond distances ranging from 2.53–2.67 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 Rb1+ and four Ti3+ atoms. In the second Se2- site, Se2- is bonded in amore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-14

Other Number(s):: mp-975271

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; RbTi5Se8; Rb-Se-Ti

OSTI Identifier:: 1314752

DOI:: https://doi.org/10.17188/1314752

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                    The Materials Project. Materials Data on RbTi5Se8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1314752.

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                    The Materials Project. Materials Data on RbTi5Se8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1314752

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                    The Materials Project. 2020.  
"Materials Data on RbTi5Se8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1314752.  https://www.osti.gov/servlets/purl/1314752. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1314752,

  title        = {Materials Data on RbTi5Se8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {RbTi5Se8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.56–3.63 Å. 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°. All Ti–Se bond lengths are 2.60 Å. 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 47–53°. There are a spread of Ti–Se bond distances ranging from 2.52–2.73 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 47–53°. There are a spread of Ti–Se bond distances ranging from 2.53–2.67 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 Rb1+ and four Ti3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Ti3+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Rb1+ 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          = {10.17188/1314752},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1314752

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