Materials Data on Rb5Ti6AgSe27 by Materials Project

doi:10.17188/1191508

Title: Materials Data on Rb5Ti6AgSe27 by Materials Project

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Abstract

Rb5Ti6AgSe27 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se+1.11- atoms. There are a spread of Rb–Se bond distances ranging from 3.45–4.07 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se+1.11- atoms. There are a spread of Rb–Se bond distances ranging from 3.57–3.81 Å. In the third Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to twelve Se+1.11- atoms. There are a spread of Rb–Se bond distances ranging from 3.72–4.01 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 55°. There are a spread of Ti–Se bond distances ranging from 2.54–2.80 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:: Sat May 30 00:00:00 EDT 2020

Other Number(s):: mp-16001

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; Rb5Ti6AgSe27; Ag-Rb-Se-Ti

OSTI Identifier:: 1191508

DOI:: https://doi.org/10.17188/1191508

Citation Formats


                    The Materials Project. Materials Data on Rb5Ti6AgSe27 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1191508.

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                    The Materials Project. Materials Data on Rb5Ti6AgSe27 by Materials Project.  United States.  doi:https://doi.org/10.17188/1191508

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                    The Materials Project. 2020.  
"Materials Data on Rb5Ti6AgSe27 by Materials Project".  United States.  doi:https://doi.org/10.17188/1191508.  https://www.osti.gov/servlets/purl/1191508. Pub date:Sat May 30 00:00:00 EDT 2020

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@article{osti_1191508,

  title        = {Materials Data on Rb5Ti6AgSe27 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Rb5Ti6AgSe27 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se+1.11- atoms. There are a spread of Rb–Se bond distances ranging from 3.45–4.07 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se+1.11- atoms. There are a spread of Rb–Se bond distances ranging from 3.57–3.81 Å. In the third Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to twelve Se+1.11- atoms. There are a spread of Rb–Se bond distances ranging from 3.72–4.01 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 55°. There are a spread of Ti–Se bond distances ranging from 2.54–2.80 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 52°. There are a spread of Ti–Se bond distances ranging from 2.53–2.76 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 (2.91 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 4-coordinate geometry to one Rb1+, two Ti4+, and one Se+1.11- atom. The Se–Se bond length is 2.42 Å. In the second Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to two Rb1+ and two Ti4+ atoms. In the third Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to one Rb1+, two Ti4+, and one Se+1.11- atom. The Se–Se bond length is 2.39 Å. In the fourth Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to one Rb1+, one Ti4+, one Ag1+, and one Se+1.11- atom. The Se–Se bond length is 2.41 Å. In the fifth Se+1.11- site, Se+1.11- is bonded in a 4-coordinate geometry to one Rb1+, one Ti4+, one Ag1+, and one Se+1.11- atom. In the sixth Se+1.11- site, Se+1.11- is bonded to four Rb1+ and two Ti4+ atoms to form distorted face-sharing SeRb4Ti2 octahedra. In the seventh Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to one Rb1+, 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 Rb1+, one Ti4+, and one Se+1.11- atom. In the ninth Se+1.11- site, Se+1.11- is bonded in a 1-coordinate geometry to two Rb1+ and one Ti4+ atom.},

  doi          = {10.17188/1191508},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 30 00:00:00 EDT 2020},

  month        = {Sat May 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1191508

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