Materials Data on Cs3Sm(PS4)2 by Materials Project

doi:10.17188/1276439

Title: Materials Data on Cs3Sm(PS4)2 by Materials Project

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Abstract

Cs3Sm(PS4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.56–3.95 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.53–4.13 Å. In the third Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.51–4.19 Å. Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.88–3.24 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.08 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.05–2.07 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- ismore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-572833

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; Cs3Sm(PS4)2; Cs-P-S-Sm

OSTI Identifier:: 1276439

DOI:: https://doi.org/10.17188/1276439

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                    The Materials Project. Materials Data on Cs3Sm(PS4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1276439.

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                    The Materials Project. Materials Data on Cs3Sm(PS4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1276439

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                    The Materials Project. 2020.  
"Materials Data on Cs3Sm(PS4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1276439.  https://www.osti.gov/servlets/purl/1276439. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1276439,

  title        = {Materials Data on Cs3Sm(PS4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs3Sm(PS4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.56–3.95 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.53–4.13 Å. In the third Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.51–4.19 Å. Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.88–3.24 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.08 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.05–2.07 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Cs1+, one Sm3+, and one P5+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to three Cs1+, one Sm3+, and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four Cs1+, one Sm3+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+, one Sm3+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+, one Sm3+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two equivalent Sm3+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to five Cs1+ and one P5+ atom. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to four Cs1+, one Sm3+, and one P5+ atom.},

  doi          = {10.17188/1276439},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1276439

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