Materials Data on CsCuSe4 by Materials Project

doi:10.17188/1192329

Title: Materials Data on CsCuSe4 by Materials Project

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Abstract

CsCuSe4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to eleven Se+0.50- atoms. There are a spread of Cs–Se bond distances ranging from 3.69–4.19 Å. Cu1+ is bonded to four Se+0.50- atoms to form distorted corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.42–2.47 Å. There are four inequivalent Se+0.50- sites. In the first Se+0.50- site, Se+0.50- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two Se+0.50- atoms. There are one shorter (2.40 Å) and one longer (2.44 Å) Se–Se bond lengths. In the second Se+0.50- site, Se+0.50- is bonded in a distorted single-bond geometry to three equivalent Cs1+, one Cu1+, and one Se+0.50- atom. In the third Se+0.50- site, Se+0.50- is bonded in a distorted single-bond geometry to three equivalent Cs1+, one Cu1+, and one Se+0.50- atom. In the fourth Se+0.50- site, Se+0.50- is bonded in a distorted water-like geometry to three equivalent Cs1+ and two equivalent Cu1+ atoms.

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-17095

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; CsCuSe4; Cs-Cu-Se

OSTI Identifier:: 1192329

DOI:: https://doi.org/10.17188/1192329

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                    The Materials Project. Materials Data on CsCuSe4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1192329.

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                    The Materials Project. Materials Data on CsCuSe4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1192329

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                    The Materials Project. 2020.  
"Materials Data on CsCuSe4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1192329.  https://www.osti.gov/servlets/purl/1192329. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1192329,

  title        = {Materials Data on CsCuSe4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsCuSe4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to eleven Se+0.50- atoms. There are a spread of Cs–Se bond distances ranging from 3.69–4.19 Å. Cu1+ is bonded to four Se+0.50- atoms to form distorted corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.42–2.47 Å. There are four inequivalent Se+0.50- sites. In the first Se+0.50- site, Se+0.50- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two Se+0.50- atoms. There are one shorter (2.40 Å) and one longer (2.44 Å) Se–Se bond lengths. In the second Se+0.50- site, Se+0.50- is bonded in a distorted single-bond geometry to three equivalent Cs1+, one Cu1+, and one Se+0.50- atom. In the third Se+0.50- site, Se+0.50- is bonded in a distorted single-bond geometry to three equivalent Cs1+, one Cu1+, and one Se+0.50- atom. In the fourth Se+0.50- site, Se+0.50- is bonded in a distorted water-like geometry to three equivalent Cs1+ and two equivalent Cu1+ atoms.},

  doi          = {10.17188/1192329},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1192329

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