Materials Data on CsTe7 by Materials Project

doi:10.17188/1683741

Title: Materials Data on CsTe7 by Materials Project

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Abstract

CsTe7 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are ten inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Te+0.14- atoms. There are four shorter (4.03 Å) and four longer (4.08 Å) Cs–Te bond lengths. In the second Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Te+0.14- atoms. There are four shorter (4.03 Å) and four longer (4.08 Å) Cs–Te bond lengths. In the third Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Te+0.14- atoms. There are four shorter (3.90 Å) and four longer (4.14 Å) Cs–Te bond lengths. In the fourth Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Te+0.14- atoms. There are four shorter (3.90 Å) and four longer (4.14 Å) Cs–Te bond lengths. In the fifth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to sixteen Te+0.14- atoms. There are a spread of Cs–Te bond distances ranging from 3.91–4.34 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to sixteen Te+0.14- atoms. There are a spread of Cs–Te bond distances ranging from 3.91–4.34 Å. In themore »« less

Authors:: The Materials Project

Publication Date:: Sat Jan 12 00:00:00 EST 2019

Other Number(s):: mp-1205022

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; CsTe7; Cs-Te

OSTI Identifier:: 1683741

DOI:: https://doi.org/10.17188/1683741

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                    The Materials Project. Materials Data on CsTe7 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1683741.

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                    The Materials Project. Materials Data on CsTe7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1683741

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                    The Materials Project. 2019.  
"Materials Data on CsTe7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1683741.  https://www.osti.gov/servlets/purl/1683741. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1683741,

  title        = {Materials Data on CsTe7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsTe7 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are ten inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Te+0.14- atoms. There are four shorter (4.03 Å) and four longer (4.08 Å) Cs–Te bond lengths. In the second Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Te+0.14- atoms. There are four shorter (4.03 Å) and four longer (4.08 Å) Cs–Te bond lengths. In the third Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Te+0.14- atoms. There are four shorter (3.90 Å) and four longer (4.14 Å) Cs–Te bond lengths. In the fourth Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Te+0.14- atoms. There are four shorter (3.90 Å) and four longer (4.14 Å) Cs–Te bond lengths. In the fifth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to sixteen Te+0.14- atoms. There are a spread of Cs–Te bond distances ranging from 3.91–4.34 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to sixteen Te+0.14- atoms. There are a spread of Cs–Te bond distances ranging from 3.91–4.34 Å. In the seventh Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to sixteen Te+0.14- atoms. There are a spread of Cs–Te bond distances ranging from 3.91–4.34 Å. In the eighth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to sixteen Te+0.14- atoms. There are a spread of Cs–Te bond distances ranging from 3.91–4.34 Å. In the ninth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to sixteen Te+0.14- atoms. There are a spread of Cs–Te bond distances ranging from 3.91–4.34 Å. In the tenth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to sixteen Te+0.14- atoms. There are a spread of Cs–Te bond distances ranging from 3.91–4.34 Å. There are fifteen inequivalent Te+0.14- sites. In the first Te+0.14- site, Te+0.14- is bonded in a 3-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are a spread of Te–Te bond distances ranging from 2.81–3.80 Å. In the second Te+0.14- site, Te+0.14- is bonded in a 3-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are a spread of Te–Te bond distances ranging from 2.81–3.80 Å. In the third Te+0.14- site, Te+0.14- is bonded in a 6-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are one shorter (3.31 Å) and one longer (3.63 Å) Te–Te bond lengths. In the fourth Te+0.14- site, Te+0.14- is bonded in a 6-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are one shorter (3.31 Å) and one longer (3.63 Å) Te–Te bond lengths. In the fifth Te+0.14- site, Te+0.14- is bonded in a 3-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are a spread of Te–Te bond distances ranging from 2.79–3.95 Å. In the sixth Te+0.14- site, Te+0.14- is bonded in a 3-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are a spread of Te–Te bond distances ranging from 2.79–3.95 Å. In the seventh Te+0.14- site, Te+0.14- is bonded in a 6-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are a spread of Te–Te bond distances ranging from 2.83–3.76 Å. In the eighth Te+0.14- site, Te+0.14- is bonded in a 6-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are one shorter (2.83 Å) and one longer (3.76 Å) Te–Te bond lengths. In the ninth Te+0.14- site, Te+0.14- is bonded in a 6-coordinate geometry to six Te+0.14- atoms. There are one shorter (3.18 Å) and one longer (3.26 Å) Te–Te bond lengths. In the tenth Te+0.14- site, Te+0.14- is bonded in a 6-coordinate geometry to six Te+0.14- atoms. There are one shorter (3.18 Å) and one longer (3.26 Å) Te–Te bond lengths. In the eleventh Te+0.14- site, Te+0.14- is bonded in a 6-coordinate geometry to six Te+0.14- atoms. There are a spread of Te–Te bond distances ranging from 2.83–3.95 Å. In the twelfth Te+0.14- site, Te+0.14- is bonded in a 7-coordinate geometry to two Cs1+ and five Te+0.14- atoms. There are one shorter (2.92 Å) and one longer (3.01 Å) Te–Te bond lengths. In the thirteenth Te+0.14- site, Te+0.14- is bonded in a 7-coordinate geometry to two Cs1+ and five Te+0.14- atoms. There are one shorter (2.92 Å) and one longer (3.01 Å) Te–Te bond lengths. In the fourteenth Te+0.14- site, Te+0.14- is bonded in a 7-coordinate geometry to two Cs1+ and five Te+0.14- atoms. In the fifteenth Te+0.14- site, Te+0.14- is bonded in a 7-coordinate geometry to two Cs1+ and five Te+0.14- atoms. The Te–Te bond length is 2.92 Å.},

  doi          = {10.17188/1683741},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jan 12 00:00:00 EST 2019},

  month        = {Sat Jan 12 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1683741

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