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Title: Materials Data on KP2H8SN7O2 by Materials Project

Abstract

KP2N7H8SO2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to four N+1.86-, one H1+, and three O2- atoms. There are a spread of K–N bond distances ranging from 2.94–3.14 Å. The K–H bond length is 2.96 Å. There are a spread of K–O bond distances ranging from 2.81–2.96 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four N+1.86- atoms to form PN4 tetrahedra that share a cornercorner with one PN4 tetrahedra and a cornercorner with one SN2O2 tetrahedra. There are a spread of P–N bond distances ranging from 1.62–1.66 Å. In the second P5+ site, P5+ is bonded to four N+1.86- atoms to form PN4 tetrahedra that share a cornercorner with one PN4 tetrahedra and a cornercorner with one SN2O2 tetrahedra. There are a spread of P–N bond distances ranging from 1.61–1.67 Å. There are seven inequivalent N+1.86- sites. In the first N+1.86- site, N+1.86- is bonded in a distorted trigonal non-coplanar geometry to one P5+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N+1.86- site, N+1.86- is bonded in a distorted trigonal non-coplanar geometry tomore » one K1+, one P5+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the third N+1.86- site, N+1.86- is bonded in a distorted trigonal non-coplanar geometry to one K1+, one P5+, and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N+1.86- site, N+1.86- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one S2- atom. The N–S bond length is 1.60 Å. In the fifth N+1.86- site, N+1.86- is bonded in a bent 120 degrees geometry to one P5+ and one S2- atom. The N–S bond length is 1.61 Å. In the sixth N+1.86- site, N+1.86- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the seventh N+1.86- site, N+1.86- is bonded in a trigonal planar geometry to one P5+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one N+1.86- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. S2- is bonded to two N+1.86- and two O2- atoms to form SN2O2 tetrahedra that share corners with two PN4 tetrahedra. There is one shorter (1.47 Å) and one longer (1.48 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S2- atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-707368
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; KP2H8SN7O2; H-K-N-O-P-S
OSTI Identifier:
1286391
DOI:
10.17188/1286391

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on KP2H8SN7O2 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1286391.
Persson, Kristin, & Project, Materials. Materials Data on KP2H8SN7O2 by Materials Project. United States. doi:10.17188/1286391.
Persson, Kristin, and Project, Materials. 2017. "Materials Data on KP2H8SN7O2 by Materials Project". United States. doi:10.17188/1286391. https://www.osti.gov/servlets/purl/1286391. Pub date:Thu May 11 00:00:00 EDT 2017
@article{osti_1286391,
title = {Materials Data on KP2H8SN7O2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {KP2N7H8SO2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to four N+1.86-, one H1+, and three O2- atoms. There are a spread of K–N bond distances ranging from 2.94–3.14 Å. The K–H bond length is 2.96 Å. There are a spread of K–O bond distances ranging from 2.81–2.96 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four N+1.86- atoms to form PN4 tetrahedra that share a cornercorner with one PN4 tetrahedra and a cornercorner with one SN2O2 tetrahedra. There are a spread of P–N bond distances ranging from 1.62–1.66 Å. In the second P5+ site, P5+ is bonded to four N+1.86- atoms to form PN4 tetrahedra that share a cornercorner with one PN4 tetrahedra and a cornercorner with one SN2O2 tetrahedra. There are a spread of P–N bond distances ranging from 1.61–1.67 Å. There are seven inequivalent N+1.86- sites. In the first N+1.86- site, N+1.86- is bonded in a distorted trigonal non-coplanar geometry to one P5+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N+1.86- site, N+1.86- is bonded in a distorted trigonal non-coplanar geometry to one K1+, one P5+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the third N+1.86- site, N+1.86- is bonded in a distorted trigonal non-coplanar geometry to one K1+, one P5+, and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N+1.86- site, N+1.86- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one S2- atom. The N–S bond length is 1.60 Å. In the fifth N+1.86- site, N+1.86- is bonded in a bent 120 degrees geometry to one P5+ and one S2- atom. The N–S bond length is 1.61 Å. In the sixth N+1.86- site, N+1.86- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the seventh N+1.86- site, N+1.86- is bonded in a trigonal planar geometry to one P5+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one N+1.86- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. S2- is bonded to two N+1.86- and two O2- atoms to form SN2O2 tetrahedra that share corners with two PN4 tetrahedra. There is one shorter (1.47 Å) and one longer (1.48 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S2- atom.},
doi = {10.17188/1286391},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}

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