Materials Data on CuBiSCl2 by Materials Project

doi:10.17188/1267809

Title: Materials Data on CuBiSCl2 by Materials Project

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Abstract

CuBiSCl2 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cu1+ is bonded to two equivalent S2- and four equivalent Cl1- atoms to form a mixture of corner and edge-sharing CuS2Cl4 octahedra. The corner-sharing octahedral tilt angles are 42°. Both Cu–S bond lengths are 2.28 Å. All Cu–Cl bond lengths are 2.85 Å. Bi3+ is bonded in a 8-coordinate geometry to two equivalent S2- and six equivalent Cl1- atoms. Both Bi–S bond lengths are 2.72 Å. There are two shorter (2.75 Å) and four longer (3.23 Å) Bi–Cl bond lengths. S2- is bonded to two equivalent Cu1+ and two equivalent Bi3+ atoms to form distorted corner-sharing SCu2Bi2 tetrahedra. Cl1- is bonded in a 5-coordinate geometry to two equivalent Cu1+ and three equivalent Bi3+ atoms.

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-554238

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; CuBiSCl2; Bi-Cl-Cu-S

OSTI Identifier:: 1267809

DOI:: https://doi.org/10.17188/1267809

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                    The Materials Project. Materials Data on CuBiSCl2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1267809.

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                    The Materials Project. Materials Data on CuBiSCl2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1267809

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                    The Materials Project. 2020.  
"Materials Data on CuBiSCl2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1267809.  https://www.osti.gov/servlets/purl/1267809. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1267809,

  title        = {Materials Data on CuBiSCl2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CuBiSCl2 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cu1+ is bonded to two equivalent S2- and four equivalent Cl1- atoms to form a mixture of corner and edge-sharing CuS2Cl4 octahedra. The corner-sharing octahedral tilt angles are 42°. Both Cu–S bond lengths are 2.28 Å. All Cu–Cl bond lengths are 2.85 Å. Bi3+ is bonded in a 8-coordinate geometry to two equivalent S2- and six equivalent Cl1- atoms. Both Bi–S bond lengths are 2.72 Å. There are two shorter (2.75 Å) and four longer (3.23 Å) Bi–Cl bond lengths. S2- is bonded to two equivalent Cu1+ and two equivalent Bi3+ atoms to form distorted corner-sharing SCu2Bi2 tetrahedra. Cl1- is bonded in a 5-coordinate geometry to two equivalent Cu1+ and three equivalent Bi3+ atoms.},

  doi          = {10.17188/1267809},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1267809

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