Materials Data on Cs3Sb2Cl9 by Materials Project

doi:10.17188/1273749

Title: Materials Data on Cs3Sb2Cl9 by Materials Project

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Abstract

Cs3Sb2Cl9 crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form distorted CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six CsCl12 cuboctahedra, and faces with five equivalent SbCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.71–4.11 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form distorted CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with six equivalent SbCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.67–4.14 Å. Sb3+ is bonded to six Cl1- atoms to form SbCl6 octahedra that share corners with three equivalent SbCl6 octahedra and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 9°. There are three shorter (2.53 Å) and three longer (2.85 Å) Sb–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and two equivalent Sb3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometrymore » to four Cs1+ and one Sb3+ atom.« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-567196

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; Cs3Sb2Cl9; Cl-Cs-Sb

OSTI Identifier:: 1273749

DOI:: https://doi.org/10.17188/1273749

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                    The Materials Project. Materials Data on Cs3Sb2Cl9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1273749.

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                    The Materials Project. Materials Data on Cs3Sb2Cl9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1273749

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                    The Materials Project. 2020.  
"Materials Data on Cs3Sb2Cl9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1273749.  https://www.osti.gov/servlets/purl/1273749. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1273749,

  title        = {Materials Data on Cs3Sb2Cl9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs3Sb2Cl9 crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form distorted CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six CsCl12 cuboctahedra, and faces with five equivalent SbCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.71–4.11 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form distorted CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with six equivalent SbCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.67–4.14 Å. Sb3+ is bonded to six Cl1- atoms to form SbCl6 octahedra that share corners with three equivalent SbCl6 octahedra and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 9°. There are three shorter (2.53 Å) and three longer (2.85 Å) Sb–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and two equivalent Sb3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Sb3+ atom.},

  doi          = {10.17188/1273749},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1273749

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