Materials Data on Cs2InAsCl6 by Materials Project

doi:10.17188/1685990

Title: Materials Data on Cs2InAsCl6 by Materials Project

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Abstract

Cs2InAsCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent InCl6 octahedra, and faces with four equivalent AsCl6 octahedra. All Cs–Cl bond lengths are 3.90 Å. In1+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent AsCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Cl bond lengths are 2.98 Å. As3+ is bonded to six equivalent Cl1- atoms to form AsCl6 octahedra that share corners with six equivalent InCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–Cl bond lengths are 2.53 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one In1+, and one As3+ atom.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1112894

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; Cs2InAsCl6; As-Cl-Cs-In

OSTI Identifier:: 1685990

DOI:: https://doi.org/10.17188/1685990

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                    The Materials Project. Materials Data on Cs2InAsCl6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1685990.

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                    The Materials Project. Materials Data on Cs2InAsCl6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1685990

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                    The Materials Project. 2020.  
"Materials Data on Cs2InAsCl6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1685990.  https://www.osti.gov/servlets/purl/1685990. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1685990,

  title        = {Materials Data on Cs2InAsCl6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs2InAsCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent InCl6 octahedra, and faces with four equivalent AsCl6 octahedra. All Cs–Cl bond lengths are 3.90 Å. In1+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent AsCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Cl bond lengths are 2.98 Å. As3+ is bonded to six equivalent Cl1- atoms to form AsCl6 octahedra that share corners with six equivalent InCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–Cl bond lengths are 2.53 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one In1+, and one As3+ atom.},

  doi          = {10.17188/1685990},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1685990

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