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Title: Materials Data on KPH5C2SN3O4 by Materials Project

Abstract

KC2PN3H5SO4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one KC2PN3H5SO4 ribbon oriented in the (0, 1, 0) direction. K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.80–2.83 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.36 Å) and one longer (1.39 Å) C–N bond length. The C–O bond length is 1.25 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.36 Å) and one longer (1.38 Å) C–N bond length. The C–O bond length is 1.25 Å. P5+ is bonded in a distorted tetrahedral geometry to two N3-, one S2-, and one O2- atom. Both P–N bond lengths are 1.71 Å. The P–S bond length is 1.96 Å. The P–O bond length is 1.52 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+, one P5+, and onemore » H1+ atom. The N–H bond length is 1.04 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+, one P5+, and one H1+ atom. The N–H bond length is 1.04 Å. In the third N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.04 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S2- is bonded in a distorted single-bond geometry to one P5+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-722316
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; KPH5C2SN3O4; C-H-K-N-O-P-S
OSTI Identifier:
1287461
DOI:
10.17188/1287461

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on KPH5C2SN3O4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287461.
Persson, Kristin, & Project, Materials. Materials Data on KPH5C2SN3O4 by Materials Project. United States. doi:10.17188/1287461.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on KPH5C2SN3O4 by Materials Project". United States. doi:10.17188/1287461. https://www.osti.gov/servlets/purl/1287461. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1287461,
title = {Materials Data on KPH5C2SN3O4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {KC2PN3H5SO4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one KC2PN3H5SO4 ribbon oriented in the (0, 1, 0) direction. K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.80–2.83 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.36 Å) and one longer (1.39 Å) C–N bond length. The C–O bond length is 1.25 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.36 Å) and one longer (1.38 Å) C–N bond length. The C–O bond length is 1.25 Å. P5+ is bonded in a distorted tetrahedral geometry to two N3-, one S2-, and one O2- atom. Both P–N bond lengths are 1.71 Å. The P–S bond length is 1.96 Å. The P–O bond length is 1.52 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+, one P5+, and one H1+ atom. The N–H bond length is 1.04 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+, one P5+, and one H1+ atom. The N–H bond length is 1.04 Å. In the third N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.04 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S2- is bonded in a distorted single-bond geometry to one P5+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C4+ atom.},
doi = {10.17188/1287461},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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