Materials Data on KSb(PS3)2 by Materials Project

doi:10.17188/1269447

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

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Abstract

KSb(PS3)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of K–S bond distances ranging from 3.30–3.69 Å. Sb3+ is bonded in a distorted square pyramidal geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.57–3.18 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 1.97–2.08 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 2.00–2.09 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one K1+, one Sb3+, and one P4+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Sb3+ and one P4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Sb3+, and one P4+ atom. In the fourth S2- site, S2- is bondedmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-556609

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; KSb(PS3)2; K-P-S-Sb

OSTI Identifier:: 1269447

DOI:: https://doi.org/10.17188/1269447

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                    The Materials Project. Materials Data on KSb(PS3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1269447.

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                    The Materials Project. Materials Data on KSb(PS3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1269447

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                    The Materials Project. 2020.  
"Materials Data on KSb(PS3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1269447.  https://www.osti.gov/servlets/purl/1269447. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1269447,

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

  author       = {The Materials Project},

  abstractNote = {KSb(PS3)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of K–S bond distances ranging from 3.30–3.69 Å. Sb3+ is bonded in a distorted square pyramidal geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.57–3.18 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 1.97–2.08 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 2.00–2.09 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one K1+, one Sb3+, and one P4+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Sb3+ and one P4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Sb3+, and one P4+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to one K1+, one Sb3+, and one P4+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent K1+ and one P4+ atom. In the sixth S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Sb3+, and one P4+ atom.},

  doi          = {10.17188/1269447},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1269447

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