Materials Data on CsMo3I3Cl4 by Materials Project

doi:10.17188/1718730

Title: Materials Data on CsMo3I3Cl4 by Materials Project

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Abstract

CsMo3I3Cl4 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to six I1- atoms to form distorted CsI6 octahedra that share corners with six MoICl4 square pyramids. There are three shorter (3.91 Å) and three longer (4.03 Å) Cs–I bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to six I1- and three equivalent Cl1- atoms. There are three shorter (4.13 Å) and three longer (4.29 Å) Cs–I bond lengths. All Cs–Cl bond lengths are 4.05 Å. There are two inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to one I1- and four Cl1- atoms to form MoICl4 square pyramids that share a cornercorner with one CsI6 octahedra and edges with four MoICl4 square pyramids. The corner-sharing octahedral tilt angles are 54°. The Mo–I bond length is 2.82 Å. There are a spread of Mo–Cl bond distances ranging from 2.48–2.50 Å. In the second Mo2+ site, Mo2+ is bonded to one I1- and four Cl1- atoms to form MoICl4 square pyramids that share a cornercorner with one CsI6 octahedra and edges with four MoICl4 square pyramids.more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1213398

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; CsMo3I3Cl4; Cl-Cs-I-Mo

OSTI Identifier:: 1718730

DOI:: https://doi.org/10.17188/1718730

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                    The Materials Project. Materials Data on CsMo3I3Cl4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1718730.

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                    The Materials Project. Materials Data on CsMo3I3Cl4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1718730

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                    The Materials Project. 2020.  
"Materials Data on CsMo3I3Cl4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1718730.  https://www.osti.gov/servlets/purl/1718730. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1718730,

  title        = {Materials Data on CsMo3I3Cl4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsMo3I3Cl4 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to six I1- atoms to form distorted CsI6 octahedra that share corners with six MoICl4 square pyramids. There are three shorter (3.91 Å) and three longer (4.03 Å) Cs–I bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to six I1- and three equivalent Cl1- atoms. There are three shorter (4.13 Å) and three longer (4.29 Å) Cs–I bond lengths. All Cs–Cl bond lengths are 4.05 Å. There are two inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to one I1- and four Cl1- atoms to form MoICl4 square pyramids that share a cornercorner with one CsI6 octahedra and edges with four MoICl4 square pyramids. The corner-sharing octahedral tilt angles are 54°. The Mo–I bond length is 2.82 Å. There are a spread of Mo–Cl bond distances ranging from 2.48–2.50 Å. In the second Mo2+ site, Mo2+ is bonded to one I1- and four Cl1- atoms to form MoICl4 square pyramids that share a cornercorner with one CsI6 octahedra and edges with four MoICl4 square pyramids. The corner-sharing octahedral tilt angles are 69°. The Mo–I bond length is 2.82 Å. There are a spread of Mo–Cl bond distances ranging from 2.48–2.50 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to two Cs1+ and one Mo2+ atom. In the second I1- site, I1- is bonded in a 1-coordinate geometry to two Cs1+ and one Mo2+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three equivalent Mo2+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three equivalent Mo2+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Cs1+ and three Mo2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 7-coordinate geometry to three Mo2+ atoms.},

  doi          = {10.17188/1718730},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1718730

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