Materials Data on Cs5Ti6AgSe27 by Materials Project

doi:10.17188/1191507

Title: Materials Data on Cs5Ti6AgSe27 by Materials Project

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Abstract

Cs5Ti6AgSe27 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Se+1.11- atoms. There are a spread of Cs–Se bond distances ranging from 3.56–4.10 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve Se+1.11- atoms. There are a spread of Cs–Se bond distances ranging from 3.90–4.20 Å. In the third Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se+1.11- atoms. There are a spread of Cs–Se bond distances ranging from 3.68–4.01 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to seven Se+1.11- atoms to form distorted TiSe7 pentagonal bipyramids that share a cornercorner with one AgSe6 octahedra, an edgeedge with one TiSe7 pentagonal bipyramid, and a faceface with one TiSe7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ti–Se bond distances ranging from 2.53–2.77 Å. In the second Ti4+ site, Ti4+ is bonded to seven Se+1.11- atoms to form distorted TiSe7 pentagonal bipyramids that share a cornercorner with one AgSe6 octahedra, an edgeedge with one TiSe7 pentagonalmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-29

Other Number(s):: mp-16000

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; Cs5Ti6AgSe27; Ag-Cs-Se-Ti

OSTI Identifier:: 1191507

DOI:: https://doi.org/10.17188/1191507

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                    The Materials Project. Materials Data on Cs5Ti6AgSe27 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1191507.

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                    The Materials Project. Materials Data on Cs5Ti6AgSe27 by Materials Project.  United States.  doi:https://doi.org/10.17188/1191507

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                    The Materials Project. 2020.  
"Materials Data on Cs5Ti6AgSe27 by Materials Project".  United States.  doi:https://doi.org/10.17188/1191507.  https://www.osti.gov/servlets/purl/1191507. Pub date:Fri May 29 00:00:00 EDT 2020

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@article{osti_1191507,

  title        = {Materials Data on Cs5Ti6AgSe27 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs5Ti6AgSe27 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Se+1.11- atoms. There are a spread of Cs–Se bond distances ranging from 3.56–4.10 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve Se+1.11- atoms. There are a spread of Cs–Se bond distances ranging from 3.90–4.20 Å. In the third Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se+1.11- atoms. There are a spread of Cs–Se bond distances ranging from 3.68–4.01 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to seven Se+1.11- atoms to form distorted TiSe7 pentagonal bipyramids that share a cornercorner with one AgSe6 octahedra, an edgeedge with one TiSe7 pentagonal bipyramid, and a faceface with one TiSe7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ti–Se bond distances ranging from 2.53–2.77 Å. In the second Ti4+ site, Ti4+ is bonded to seven Se+1.11- atoms to form distorted TiSe7 pentagonal bipyramids that share a cornercorner with one AgSe6 octahedra, an edgeedge with one TiSe7 pentagonal bipyramid, and a faceface with one TiSe7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ti–Se bond distances ranging from 2.53–2.80 Å. Ag1+ is bonded to six Se+1.11- atoms to form AgSe6 octahedra that share corners with six TiSe7 pentagonal bipyramids. There are three shorter (2.88 Å) and three longer (2.92 Å) Ag–Se bond lengths. There are nine inequivalent Se+1.11- sites. In the first Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to one Cs1+ and two Ti4+ atoms. In the second Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to two Cs1+ and two Ti4+ atoms. In the third Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to one Cs1+ and two Ti4+ atoms. In the fourth Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to one Cs1+, one Ti4+, one Ag1+, and one Se+1.11- atom. The Se–Se bond length is 2.39 Å. In the fifth Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to one Cs1+, one Ti4+, and one Ag1+ atom. In the sixth Se+1.11- site, Se+1.11- is bonded in a 6-coordinate geometry to four Cs1+ and two Ti4+ atoms. In the seventh Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to one Cs1+, two Ti4+, and one Se+1.11- atom. In the eighth Se+1.11- site, Se+1.11- is bonded in a 1-coordinate geometry to one Cs1+ and one Ti4+ atom. In the ninth Se+1.11- site, Se+1.11- is bonded in a 1-coordinate geometry to two Cs1+ and one Ti4+ atom.},

  doi          = {10.17188/1191507},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1191507

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