Materials Data on Rb3Ti3Te11 by Materials Project

doi:10.17188/1262672

Title: Materials Data on Rb3Ti3Te11 by Materials Project

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Abstract

Rb3Ti3Te11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Te+1.36- atoms. There are a spread of Rb–Te bond distances ranging from 3.73–4.26 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Te+1.36- atoms. There are a spread of Rb–Te bond distances ranging from 3.80–4.26 Å. In the third Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to twelve Te+1.36- atoms. There are a spread of Rb–Te bond distances ranging from 3.78–4.42 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to seven Te+1.36- atoms to form TiTe7 pentagonal bipyramids that share a faceface with one TiTe6 octahedra and a faceface with one TiTe7 pentagonal bipyramid. There are a spread of Ti–Te bond distances ranging from 2.80–2.89 Å. In the second Ti4+ site, Ti4+ is bonded to six Te+1.36- atoms to form distorted face-sharing TiTe6 octahedra. There are a spread of Ti–Te bond distances ranging from 2.66–2.93 Å. In the third Ti4+ site, Ti4+ is bonded to seven Te+1.36- atoms to form TiTe7 pentagonal bipyramidsmore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-505639

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; Rb3Ti3Te11; Rb-Te-Ti

OSTI Identifier:: 1262672

DOI:: https://doi.org/10.17188/1262672

Citation Formats


                    The Materials Project. Materials Data on Rb3Ti3Te11 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1262672.

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                    The Materials Project. Materials Data on Rb3Ti3Te11 by Materials Project.  United States.  doi:https://doi.org/10.17188/1262672

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                    The Materials Project. 2020.  
"Materials Data on Rb3Ti3Te11 by Materials Project".  United States.  doi:https://doi.org/10.17188/1262672.  https://www.osti.gov/servlets/purl/1262672. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1262672,

  title        = {Materials Data on Rb3Ti3Te11 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Rb3Ti3Te11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Te+1.36- atoms. There are a spread of Rb–Te bond distances ranging from 3.73–4.26 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Te+1.36- atoms. There are a spread of Rb–Te bond distances ranging from 3.80–4.26 Å. In the third Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to twelve Te+1.36- atoms. There are a spread of Rb–Te bond distances ranging from 3.78–4.42 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to seven Te+1.36- atoms to form TiTe7 pentagonal bipyramids that share a faceface with one TiTe6 octahedra and a faceface with one TiTe7 pentagonal bipyramid. There are a spread of Ti–Te bond distances ranging from 2.80–2.89 Å. In the second Ti4+ site, Ti4+ is bonded to six Te+1.36- atoms to form distorted face-sharing TiTe6 octahedra. There are a spread of Ti–Te bond distances ranging from 2.66–2.93 Å. In the third Ti4+ site, Ti4+ is bonded to seven Te+1.36- atoms to form TiTe7 pentagonal bipyramids that share a faceface with one TiTe6 octahedra and a faceface with one TiTe7 pentagonal bipyramid. There are a spread of Ti–Te bond distances ranging from 2.74–2.93 Å. There are eleven inequivalent Te+1.36- sites. In the first Te+1.36- site, Te+1.36- is bonded in a 6-coordinate geometry to two equivalent Rb1+ and two Ti4+ atoms. In the second Te+1.36- site, Te+1.36- is bonded in a 8-coordinate geometry to four Rb1+ and two Ti4+ atoms. In the third Te+1.36- site, Te+1.36- is bonded in a 4-coordinate geometry to three Rb1+ and one Ti4+ atom. In the fourth Te+1.36- site, Te+1.36- is bonded in a 3-coordinate geometry to two Rb1+ and two Ti4+ atoms. In the fifth Te+1.36- site, Te+1.36- is bonded in a 2-coordinate geometry to two Rb1+ and two Ti4+ atoms. In the sixth Te+1.36- site, Te+1.36- is bonded in a 2-coordinate geometry to two Rb1+, two Ti4+, and one Te+1.36- atom. The Te–Te bond length is 2.85 Å. In the seventh Te+1.36- site, Te+1.36- is bonded in a 2-coordinate geometry to three Rb1+ and two Ti4+ atoms. In the eighth Te+1.36- site, Te+1.36- is bonded in a 5-coordinate geometry to four Rb1+ and two Ti4+ atoms. In the ninth Te+1.36- site, Te+1.36- is bonded in a 5-coordinate geometry to three Rb1+ and two Ti4+ atoms. In the tenth Te+1.36- site, Te+1.36- is bonded in a 2-coordinate geometry to three Rb1+ and two Ti4+ atoms. In the eleventh Te+1.36- site, Te+1.36- is bonded in a 1-coordinate geometry to three Rb1+, one Ti4+, and one Te+1.36- atom.},

  doi          = {10.17188/1262672},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1262672

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