Materials Data on CsP7 by Materials Project

doi:10.17188/1676849

Title: Materials Data on CsP7 by Materials Project

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Abstract

CsP7 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve P+0.14- atoms. There are a spread of Cs–P bond distances ranging from 3.72–4.24 Å. There are five inequivalent P+0.14- sites. In the first P+0.14- site, P+0.14- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cs1+ and three P+0.14- atoms. There are one shorter (2.15 Å) and two longer (2.23 Å) P–P bond lengths. In the second P+0.14- site, P+0.14- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three P+0.14- atoms. There are one shorter (2.22 Å) and two longer (2.25 Å) P–P bond lengths. In the third P+0.14- site, P+0.14- is bonded to two equivalent Cs1+ and two P+0.14- atoms to form corner-sharing PCs2P2 tetrahedra. The P–P bond length is 2.15 Å. In the fourth P+0.14- site, P+0.14- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three P+0.14- atoms. In the fifth P+0.14- site, P+0.14- is bonded in a distorted see-saw-like geometry to one Cs1+ and three P+0.14- atoms. The P–P bond length is 2.24 Å.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1201790

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; CsP7; Cs-P

OSTI Identifier:: 1676849

DOI:: https://doi.org/10.17188/1676849

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                    The Materials Project. Materials Data on CsP7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1676849.

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                    The Materials Project. Materials Data on CsP7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1676849

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                    The Materials Project. 2020.  
"Materials Data on CsP7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1676849.  https://www.osti.gov/servlets/purl/1676849. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1676849,

  title        = {Materials Data on CsP7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsP7 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve P+0.14- atoms. There are a spread of Cs–P bond distances ranging from 3.72–4.24 Å. There are five inequivalent P+0.14- sites. In the first P+0.14- site, P+0.14- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cs1+ and three P+0.14- atoms. There are one shorter (2.15 Å) and two longer (2.23 Å) P–P bond lengths. In the second P+0.14- site, P+0.14- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three P+0.14- atoms. There are one shorter (2.22 Å) and two longer (2.25 Å) P–P bond lengths. In the third P+0.14- site, P+0.14- is bonded to two equivalent Cs1+ and two P+0.14- atoms to form corner-sharing PCs2P2 tetrahedra. The P–P bond length is 2.15 Å. In the fourth P+0.14- site, P+0.14- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three P+0.14- atoms. In the fifth P+0.14- site, P+0.14- is bonded in a distorted see-saw-like geometry to one Cs1+ and three P+0.14- atoms. The P–P bond length is 2.24 Å.},

  doi          = {10.17188/1676849},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1676849

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