Materials Data on NaSm(PS3)2 by Materials Project

doi:10.17188/1271922

Title: Materials Data on NaSm(PS3)2 by Materials Project

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Abstract

NaSmP2S6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Na–S bond distances ranging from 2.99–3.42 Å. Sm3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Sm–S bond distances ranging from 2.91–3.40 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.00–2.04 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.03–2.06 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Sm3+, and one P4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Na1+, one Sm3+, and one P4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Sm3+, and one P4+ atom. In the fourth S2- site, S2-more »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-561232

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; NaSm(PS3)2; Na-P-S-Sm

OSTI Identifier:: 1271922

DOI:: https://doi.org/10.17188/1271922

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                    The Materials Project. Materials Data on NaSm(PS3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1271922.

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                    The Materials Project. Materials Data on NaSm(PS3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1271922

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                    The Materials Project. 2020.  
"Materials Data on NaSm(PS3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1271922.  https://www.osti.gov/servlets/purl/1271922. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1271922,

  title        = {Materials Data on NaSm(PS3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaSmP2S6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Na–S bond distances ranging from 2.99–3.42 Å. Sm3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Sm–S bond distances ranging from 2.91–3.40 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.00–2.04 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.03–2.06 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Sm3+, and one P4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Na1+, one Sm3+, and one P4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Sm3+, and one P4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Sm3+, and one P4+ atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Sm3+ and one P4+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Sm3+, and one P4+ atom.},

  doi          = {10.17188/1271922},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1271922

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