Materials Data on K3PS4O by Materials Project

doi:10.17188/1759353

Title: Materials Data on K3PS4O by Materials Project

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Abstract

K3PS4O crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted L-shaped geometry to one S and one O2- atom. The K–S bond length is 3.13 Å. The K–O bond length is 2.84 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to one S and two equivalent O2- atoms. The K–S bond length is 3.11 Å. There are one shorter (2.74 Å) and one longer (3.33 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a 1-coordinate geometry to three S and one O2- atom. There are a spread of K–S bond distances ranging from 3.15–3.28 Å. The K–O bond length is 3.10 Å. P1- is bonded in a tetrahedral geometry to four S atoms. There are a spread of P–S bond distances ranging from 2.02–2.17 Å. There are four inequivalent S sites. In the first S site, S is bonded in a 2-coordinate geometry to two K1+ and one P1- atom. In the second S site, S is bonded in a 1-coordinate geometry to one K1+ and one P1- atom. In themore »« less

Authors:: The Materials Project

Publication Date:: 2020-09-03

Other Number(s):: mp-1180864

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; K3PS4O; K-O-P-S

OSTI Identifier:: 1759353

DOI:: https://doi.org/10.17188/1759353

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                    The Materials Project. Materials Data on K3PS4O by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1759353.

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                    The Materials Project. Materials Data on K3PS4O by Materials Project.  United States.  doi:https://doi.org/10.17188/1759353

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                    The Materials Project. 2020.  
"Materials Data on K3PS4O by Materials Project".  United States.  doi:https://doi.org/10.17188/1759353.  https://www.osti.gov/servlets/purl/1759353. Pub date:Thu Sep 03 00:00:00 EDT 2020

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@article{osti_1759353,

  title        = {Materials Data on K3PS4O by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K3PS4O crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted L-shaped geometry to one S and one O2- atom. The K–S bond length is 3.13 Å. The K–O bond length is 2.84 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to one S and two equivalent O2- atoms. The K–S bond length is 3.11 Å. There are one shorter (2.74 Å) and one longer (3.33 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a 1-coordinate geometry to three S and one O2- atom. There are a spread of K–S bond distances ranging from 3.15–3.28 Å. The K–O bond length is 3.10 Å. P1- is bonded in a tetrahedral geometry to four S atoms. There are a spread of P–S bond distances ranging from 2.02–2.17 Å. There are four inequivalent S sites. In the first S site, S is bonded in a 2-coordinate geometry to two K1+ and one P1- atom. In the second S site, S is bonded in a 1-coordinate geometry to one K1+ and one P1- atom. In the third S site, S is bonded in a 1-coordinate geometry to two K1+ and one P1- atom. In the fourth S site, S is bonded in a distorted water-like geometry to one P1- and one O2- atom. The S–O bond length is 1.61 Å. O2- is bonded in a 5-coordinate geometry to four K1+ and one S atom.},

  doi          = {10.17188/1759353},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {9}

}

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DOI: https://doi.org/10.17188/1759353

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