Materials Data on CuP4Se4I by Materials Project

doi:10.17188/1276052

Title: Materials Data on CuP4Se4I by Materials Project

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Abstract

CuI(PSe)4 crystallizes in the orthorhombic Cmce space group. The structure is one-dimensional and consists of four iodocopper molecules and four PSe ribbons oriented in the (0, 1, 0) direction. In each PSe ribbon, there are two inequivalent P2+ sites. In the first P2+ site, P2+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.28 Å) and one longer (2.29 Å) P–Se bond lengths. In the second P2+ site, P2+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.30 Å) and one longer (2.31 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in an L-shaped geometry to two equivalent P2+ atoms. In the second Se2- site, Se2- is bonded in an L-shaped geometry to two equivalent P2+ atoms. In the third Se2- site, Se2- is bonded in a water-like geometry to two P2+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-571015

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; CuP4Se4I; Cu-I-P-Se

OSTI Identifier:: 1276052

DOI:: https://doi.org/10.17188/1276052

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                    The Materials Project. Materials Data on CuP4Se4I by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1276052.

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                    The Materials Project. Materials Data on CuP4Se4I by Materials Project.  United States.  doi:https://doi.org/10.17188/1276052

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                    The Materials Project. 2020.  
"Materials Data on CuP4Se4I by Materials Project".  United States.  doi:https://doi.org/10.17188/1276052.  https://www.osti.gov/servlets/purl/1276052. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1276052,

  title        = {Materials Data on CuP4Se4I by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CuI(PSe)4 crystallizes in the orthorhombic Cmce space group. The structure is one-dimensional and consists of four iodocopper molecules and four PSe ribbons oriented in the (0, 1, 0) direction. In each PSe ribbon, there are two inequivalent P2+ sites. In the first P2+ site, P2+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.28 Å) and one longer (2.29 Å) P–Se bond lengths. In the second P2+ site, P2+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.30 Å) and one longer (2.31 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in an L-shaped geometry to two equivalent P2+ atoms. In the second Se2- site, Se2- is bonded in an L-shaped geometry to two equivalent P2+ atoms. In the third Se2- site, Se2- is bonded in a water-like geometry to two P2+ atoms.},

  doi          = {10.17188/1276052},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1276052

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