Materials Data on CrInBr3 by Materials Project

doi:10.17188/1202619

Title: Materials Data on CrInBr3 by Materials Project

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Abstract

CrInBr3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two CrInBr3 sheets oriented in the (0, 1, 0) direction. Cr2+ is bonded to six Br1- atoms to form distorted edge-sharing CrBr6 octahedra. There are a spread of Cr–Br bond distances ranging from 2.51–3.28 Å. In1+ is bonded in a 5-coordinate geometry to five Br1- atoms. There are a spread of In–Br bond distances ranging from 3.16–3.52 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cr2+ and two equivalent In1+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to three equivalent Cr2+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to two equivalent Cr2+ and three equivalent In1+ atoms.

Authors:: The Materials Project

Publication Date:: Mon Aug 03 00:00:00 EDT 2020

Other Number(s):: mp-28532

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; CrInBr3; Br-Cr-In

OSTI Identifier:: 1202619

DOI:: https://doi.org/10.17188/1202619

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                    The Materials Project. Materials Data on CrInBr3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1202619.

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                    The Materials Project. Materials Data on CrInBr3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1202619

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                    The Materials Project. 2020.  
"Materials Data on CrInBr3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1202619.  https://www.osti.gov/servlets/purl/1202619. Pub date:Mon Aug 03 00:00:00 EDT 2020

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@article{osti_1202619,

  title        = {Materials Data on CrInBr3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CrInBr3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two CrInBr3 sheets oriented in the (0, 1, 0) direction. Cr2+ is bonded to six Br1- atoms to form distorted edge-sharing CrBr6 octahedra. There are a spread of Cr–Br bond distances ranging from 2.51–3.28 Å. In1+ is bonded in a 5-coordinate geometry to five Br1- atoms. There are a spread of In–Br bond distances ranging from 3.16–3.52 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cr2+ and two equivalent In1+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to three equivalent Cr2+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to two equivalent Cr2+ and three equivalent In1+ atoms.},

  doi          = {10.17188/1202619},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Aug 03 00:00:00 EDT 2020},

  month        = {Mon Aug 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1202619

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