Materials Data on CrCuS2 by Materials Project

doi:10.17188/1732124

Title: Materials Data on CrCuS2 by Materials Project

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Abstract

CuCrS2 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three CuCrS2 sheets oriented in the (0, 0, 1) direction. Cr3+ is bonded to six S2- atoms to form distorted edge-sharing CrS6 octahedra. There are three shorter (2.41 Å) and three longer (2.79 Å) Cr–S bond lengths. Cu1+ is bonded in a distorted trigonal planar geometry to four S2- atoms. There are three shorter (2.16 Å) and one longer (2.77 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Cr3+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a distorted trigonal planar geometry to three equivalent Cr3+ and three equivalent Cu1+ atoms.

Authors:: The Materials Project

Publication Date:: Sun Jan 13 00:00:00 EST 2019

Other Number(s):: mp-1226246

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; CrCuS2; Cr-Cu-S

OSTI Identifier:: 1732124

DOI:: https://doi.org/10.17188/1732124

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                    The Materials Project. Materials Data on CrCuS2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1732124.

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                    The Materials Project. Materials Data on CrCuS2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1732124

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                    The Materials Project. 2019.  
"Materials Data on CrCuS2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1732124.  https://www.osti.gov/servlets/purl/1732124. Pub date:Sun Jan 13 00:00:00 EST 2019

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@article{osti_1732124,

  title        = {Materials Data on CrCuS2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CuCrS2 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three CuCrS2 sheets oriented in the (0, 0, 1) direction. Cr3+ is bonded to six S2- atoms to form distorted edge-sharing CrS6 octahedra. There are three shorter (2.41 Å) and three longer (2.79 Å) Cr–S bond lengths. Cu1+ is bonded in a distorted trigonal planar geometry to four S2- atoms. There are three shorter (2.16 Å) and one longer (2.77 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Cr3+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a distorted trigonal planar geometry to three equivalent Cr3+ and three equivalent Cu1+ atoms.},

  doi          = {10.17188/1732124},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun Jan 13 00:00:00 EST 2019},

  month        = {Sun Jan 13 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1732124

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