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Title: Materials Data on K3PS4O by Materials Project

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 » 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.« less

Publication Date:
Other Number(s):
mp-1180864
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; K3PS4O; K-O-P-S
OSTI Identifier:
1759353
DOI:
https://doi.org/10.17188/1759353

Citation Formats

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