Materials Data on CsCrI3 by Materials Project

doi:10.17188/1686436

Title: Materials Data on CsCrI3 by Materials Project

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Abstract

CsCrI3 crystallizes in the orthorhombic Pbcn space group. The structure is two-dimensional and consists of two CsCrI3 sheets oriented in the (0, 1, 0) direction. Cs1+ is bonded to seven I1- atoms to form a mixture of distorted edge and face-sharing CsI7 hexagonal pyramids. There are a spread of Cs–I bond distances ranging from 3.87–4.13 Å. Cr2+ is bonded in a linear geometry to two equivalent I1- atoms. Both Cr–I bond lengths are 2.66 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Cs1+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to one Cs1+ and two equivalent Cr2+ atoms.

Authors:: The Materials Project

Publication Date:: Fri Jan 11 00:00:00 EST 2019

Other Number(s):: mp-1172893

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; CsCrI3; Cr-Cs-I

OSTI Identifier:: 1686436

DOI:: https://doi.org/10.17188/1686436

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                    The Materials Project. Materials Data on CsCrI3 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1686436.

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                    The Materials Project. Materials Data on CsCrI3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1686436

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                    The Materials Project. 2019.  
"Materials Data on CsCrI3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1686436.  https://www.osti.gov/servlets/purl/1686436. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1686436,

  title        = {Materials Data on CsCrI3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsCrI3 crystallizes in the orthorhombic Pbcn space group. The structure is two-dimensional and consists of two CsCrI3 sheets oriented in the (0, 1, 0) direction. Cs1+ is bonded to seven I1- atoms to form a mixture of distorted edge and face-sharing CsI7 hexagonal pyramids. There are a spread of Cs–I bond distances ranging from 3.87–4.13 Å. Cr2+ is bonded in a linear geometry to two equivalent I1- atoms. Both Cr–I bond lengths are 2.66 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Cs1+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to one Cs1+ and two equivalent Cr2+ atoms.},

  doi          = {10.17188/1686436},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jan 11 00:00:00 EST 2019},

  month        = {Fri Jan 11 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1686436

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