Materials Data on CsCrCl3 by Materials Project

doi:10.17188/1204061

Title: Materials Data on CsCrCl3 by Materials Project

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Abstract

CsCrCl3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded to twelve Cl1- atoms to form distorted CsCl12 cuboctahedra that share corners with six equivalent CsCl12 cuboctahedra, corners with six CrCl6 octahedra, faces with eight equivalent CsCl12 cuboctahedra, and faces with six CrCl6 octahedra. The corner-sharing octahedra tilt angles range from 9–25°. There are a spread of Cs–Cl bond distances ranging from 3.69–4.08 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six Cl1- atoms to form CrCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with two equivalent CrCl6 octahedra. There are two shorter (2.39 Å) and four longer (2.60 Å) Cr–Cl bond lengths. In the second Cr2+ site, Cr2+ is bonded to six Cl1- atoms to form CrCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with two equivalent CrCl6 octahedra. There are four shorter (2.42 Å) and two longer (2.78 Å) Cr–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four equivalent Cs1+ andmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-29616

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; CsCrCl3; Cl-Cr-Cs

OSTI Identifier:: 1204061

DOI:: https://doi.org/10.17188/1204061

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                    The Materials Project. Materials Data on CsCrCl3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1204061.

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                    The Materials Project. Materials Data on CsCrCl3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1204061

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                    The Materials Project. 2020.  
"Materials Data on CsCrCl3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1204061.  https://www.osti.gov/servlets/purl/1204061. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1204061,

  title        = {Materials Data on CsCrCl3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsCrCl3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded to twelve Cl1- atoms to form distorted CsCl12 cuboctahedra that share corners with six equivalent CsCl12 cuboctahedra, corners with six CrCl6 octahedra, faces with eight equivalent CsCl12 cuboctahedra, and faces with six CrCl6 octahedra. The corner-sharing octahedra tilt angles range from 9–25°. There are a spread of Cs–Cl bond distances ranging from 3.69–4.08 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six Cl1- atoms to form CrCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with two equivalent CrCl6 octahedra. There are two shorter (2.39 Å) and four longer (2.60 Å) Cr–Cl bond lengths. In the second Cr2+ site, Cr2+ is bonded to six Cl1- atoms to form CrCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with two equivalent CrCl6 octahedra. There are four shorter (2.42 Å) and two longer (2.78 Å) Cr–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four equivalent Cs1+ and two Cr2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and two Cr2+ atoms.},

  doi          = {10.17188/1204061},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1204061

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