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Title: Materials Data on KPH2SO3 by Materials Project

Abstract

KPH2SO3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to four equivalent S2- and five O2- atoms. There are three shorter (3.36 Å) and one longer (3.56 Å) K–S bond lengths. There are a spread of K–O bond distances ranging from 2.92–3.08 Å. P5+ is bonded in a distorted tetrahedral geometry to one S2- and three O2- atoms. The P–S bond length is 1.98 Å. There is one shorter (1.55 Å) and two longer (1.60 Å) P–O bond length. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.50 Å) H–O bond length. S2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one P5+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one P5+, and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one P5+, and one H1+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-643033
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; KPH2SO3; H-K-O-P-S
OSTI Identifier:
1280243
DOI:
10.17188/1280243

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on KPH2SO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280243.
Persson, Kristin, & Project, Materials. Materials Data on KPH2SO3 by Materials Project. United States. doi:10.17188/1280243.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on KPH2SO3 by Materials Project". United States. doi:10.17188/1280243. https://www.osti.gov/servlets/purl/1280243. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1280243,
title = {Materials Data on KPH2SO3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {KPH2SO3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to four equivalent S2- and five O2- atoms. There are three shorter (3.36 Å) and one longer (3.56 Å) K–S bond lengths. There are a spread of K–O bond distances ranging from 2.92–3.08 Å. P5+ is bonded in a distorted tetrahedral geometry to one S2- and three O2- atoms. The P–S bond length is 1.98 Å. There is one shorter (1.55 Å) and two longer (1.60 Å) P–O bond length. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.50 Å) H–O bond length. S2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one P5+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one P5+, and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one P5+, and one H1+ atom.},
doi = {10.17188/1280243},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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