Materials Data on Cs3GaP2 by Materials Project

doi:10.17188/1751897

Title: Materials Data on Cs3GaP2 by Materials Project

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Abstract

Cs3GaP2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Cs–P bond distances ranging from 3.65–4.09 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Cs–P bond distances ranging from 3.57–3.86 Å. In the third Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to three P3- atoms. There are a spread of Cs–P bond distances ranging from 3.57–3.88 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to two P3- atoms. There are one shorter (3.64 Å) and one longer (3.72 Å) Cs–P bond lengths. In the fifth Cs1+ site, Cs1+ is bonded to four P3- atoms to form distorted corner-sharing CsP4 tetrahedra. There are a spread of Cs–P bond distances ranging from 3.50–3.76 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Cs–P bond distances ranging from 3.51–3.77 Å. There are two inequivalent Ga3+ sites. In the first Ga3+more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1201960

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; Cs3GaP2; Cs-Ga-P

OSTI Identifier:: 1751897

DOI:: https://doi.org/10.17188/1751897

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                    The Materials Project. Materials Data on Cs3GaP2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1751897.

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                    The Materials Project. Materials Data on Cs3GaP2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1751897

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                    The Materials Project. 2020.  
"Materials Data on Cs3GaP2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1751897.  https://www.osti.gov/servlets/purl/1751897. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1751897,

  title        = {Materials Data on Cs3GaP2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs3GaP2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Cs–P bond distances ranging from 3.65–4.09 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Cs–P bond distances ranging from 3.57–3.86 Å. In the third Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to three P3- atoms. There are a spread of Cs–P bond distances ranging from 3.57–3.88 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to two P3- atoms. There are one shorter (3.64 Å) and one longer (3.72 Å) Cs–P bond lengths. In the fifth Cs1+ site, Cs1+ is bonded to four P3- atoms to form distorted corner-sharing CsP4 tetrahedra. There are a spread of Cs–P bond distances ranging from 3.50–3.76 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Cs–P bond distances ranging from 3.51–3.77 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three P3- atoms. There are a spread of Ga–P bond distances ranging from 2.25–2.39 Å. In the second Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three P3- atoms. There are a spread of Ga–P bond distances ranging from 2.28–2.40 Å. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded in a 1-coordinate geometry to seven Cs1+ and one Ga3+ atom. In the second P3- site, P3- is bonded in a 2-coordinate geometry to three Cs1+ and two equivalent Ga3+ atoms. In the third P3- site, P3- is bonded in a 2-coordinate geometry to five Cs1+ and two equivalent Ga3+ atoms. In the fourth P3- site, P3- is bonded in a 1-coordinate geometry to six Cs1+ and one Ga3+ atom.},

  doi          = {10.17188/1751897},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1751897

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