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Title: Materials Data on KPSO2 by Materials Project

Abstract

KPSO2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.83–2.92 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.85–2.92 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to four S2- and five O2- atoms. There are a spread of K–S bond distances ranging from 3.35–3.78 Å. There are a spread of K–O bond distances ranging from 2.86–3.40 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one S2- and three O2- atoms to form distorted corner-sharing PSO3 tetrahedra. The P–S bond length is 1.96 Å. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. In the second P5+ site, P5+ is bonded to one S2- and three O2- atoms to form distorted corner-sharing PSO3 tetrahedra. The P–S bond length is 1.96 Å. There is one shorter (1.50 Å) and two longermore » (1.65 Å) P–O bond length. In the third P5+ site, P5+ is bonded to one S2- and three O2- atoms to form distorted corner-sharing PSO3 tetrahedra. The P–S bond length is 1.96 Å. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one K1+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one P5+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one K1+ and one P5+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to three K1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two P5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two P5+ atoms.« less

Publication Date:
Other Number(s):
mp-1019891
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; KPSO2; K-O-P-S
OSTI Identifier:
1350891
DOI:
10.17188/1350891

Citation Formats

The Materials Project. Materials Data on KPSO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1350891.
The Materials Project. Materials Data on KPSO2 by Materials Project. United States. doi:10.17188/1350891.
The Materials Project. 2020. "Materials Data on KPSO2 by Materials Project". United States. doi:10.17188/1350891. https://www.osti.gov/servlets/purl/1350891. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1350891,
title = {Materials Data on KPSO2 by Materials Project},
author = {The Materials Project},
abstractNote = {KPSO2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.83–2.92 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.85–2.92 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to four S2- and five O2- atoms. There are a spread of K–S bond distances ranging from 3.35–3.78 Å. There are a spread of K–O bond distances ranging from 2.86–3.40 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one S2- and three O2- atoms to form distorted corner-sharing PSO3 tetrahedra. The P–S bond length is 1.96 Å. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. In the second P5+ site, P5+ is bonded to one S2- and three O2- atoms to form distorted corner-sharing PSO3 tetrahedra. The P–S bond length is 1.96 Å. There is one shorter (1.50 Å) and two longer (1.65 Å) P–O bond length. In the third P5+ site, P5+ is bonded to one S2- and three O2- atoms to form distorted corner-sharing PSO3 tetrahedra. The P–S bond length is 1.96 Å. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one K1+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one P5+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one K1+ and one P5+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to three K1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two P5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two P5+ atoms.},
doi = {10.17188/1350891},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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