Materials Data on NaSb(PS3)2 by Materials Project

doi:10.17188/1267879

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

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Abstract

NaSbP2S6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Na–S bond distances ranging from 3.06–3.19 Å. Sb3+ is bonded to six S2- atoms to form distorted corner-sharing SbS6 octahedra. The corner-sharing octahedral tilt angles are 78°. There are a spread of Sb–S bond distances ranging from 2.62–3.07 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 1.99–2.07 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 2.00–2.08 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Na1+, one Sb3+, and one P4+ atom. In the second S2- site, S2- is bonded to two equivalent Na1+, one Sb3+, and one P4+ atom to form distorted corner-sharing SNa2SbP tetrahedra. In the third S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent Sb3+ andmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-554384

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; NaSb(PS3)2; Na-P-S-Sb

OSTI Identifier:: 1267879

DOI:: https://doi.org/10.17188/1267879

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                    The Materials Project. Materials Data on NaSb(PS3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1267879.

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                    The Materials Project. Materials Data on NaSb(PS3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1267879

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                    The Materials Project. 2020.  
"Materials Data on NaSb(PS3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1267879.  https://www.osti.gov/servlets/purl/1267879. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1267879,

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

  author       = {The Materials Project},

  abstractNote = {NaSbP2S6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Na–S bond distances ranging from 3.06–3.19 Å. Sb3+ is bonded to six S2- atoms to form distorted corner-sharing SbS6 octahedra. The corner-sharing octahedral tilt angles are 78°. There are a spread of Sb–S bond distances ranging from 2.62–3.07 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 1.99–2.07 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 2.00–2.08 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Na1+, one Sb3+, and one P4+ atom. In the second S2- site, S2- is bonded to two equivalent Na1+, one Sb3+, and one P4+ atom to form distorted corner-sharing SNa2SbP tetrahedra. In the third S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent Sb3+ and one P4+ atom. In the fourth S2- site, S2- is bonded in a distorted see-saw-like geometry to three equivalent Na1+ and one P4+ atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to one Na1+, one Sb3+, and one P4+ atom. In the sixth S2- site, S2- is bonded in a distorted L-shaped geometry to one Sb3+ and one P4+ atom.},

  doi          = {10.17188/1267879},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1267879

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