Materials Data on CuBi(PSe3)2 by Materials Project

doi:10.17188/1283841

Title: Materials Data on CuBi(PSe3)2 by Materials Project

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Abstract

CuBi(PSe3)2 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of twelve CuBi(PSe3)2 sheets oriented in the (0, 0, 1) direction. Cu1+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.38 Å. Bi1+ is bonded in an octahedral geometry to six Se2- atoms. There are three shorter (2.93 Å) and three longer (3.04 Å) Bi–Se bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All P–Se bond lengths are 2.20 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All P–Se bond lengths are 2.25 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to one Bi1+ and one P5+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cu1+, one Bi1+, and one P5+ atom.

Publication Date:: Tue May 09 04:00:00 UTC 2017

Other Number(s):: mp-683998

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Bi-Cu-P-Se; CuBi(PSe3)2; crystal structure

OSTI Identifier:: 1283841

DOI:: https://doi.org/10.17188/1283841

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                    Materials Data on CuBi(PSe3)2 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1283841.

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                    Materials Data on CuBi(PSe3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1283841

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                    2017.  
"Materials Data on CuBi(PSe3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1283841.  https://www.osti.gov/servlets/purl/1283841. Pub date:Tue May 09 04:00:00 UTC 2017

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@article{osti_1283841,

  title        = {Materials Data on CuBi(PSe3)2 by Materials Project},

  
  abstractNote = {CuBi(PSe3)2 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of twelve CuBi(PSe3)2 sheets oriented in the (0, 0, 1) direction. Cu1+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.38 Å. Bi1+ is bonded in an octahedral geometry to six Se2- atoms. There are three shorter (2.93 Å) and three longer (3.04 Å) Bi–Se bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All P–Se bond lengths are 2.20 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All P–Se bond lengths are 2.25 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to one Bi1+ and one P5+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cu1+, one Bi1+, and one P5+ atom.},

  doi          = {10.17188/1283841},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue May 09 04:00:00 UTC 2017},

  month        = {Tue May 09 04:00:00 UTC 2017}

}

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DOI: https://doi.org/10.17188/1283841

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