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Title: Materials Data on P2H10SN6 by Materials Project

Abstract

P2N6H10S crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four P2N6H10S clusters. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.59–1.66 Å. In the second P5+ site, P5+ is bonded to three N3- and one S2- atom to form distorted corner-sharing PSN3 tetrahedra. There are a spread of P–N bond distances ranging from 1.62–1.68 Å. The P–S bond length is 2.01 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second N3- site, N3- is bonded in a trigonal non-coplanar 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. In the third N3- site, N3- is bonded in a trigonal planar geometry to one P5+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fourth N3- site, N3- is bonded in a distorted trigonal planar geometry to one P5+ and two H1+ atoms. Theremore » is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fifth N3- site, N3- is bonded in a trigonal non-coplanar geometry to one P5+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the sixth N3- site, N3- is bonded in a distorted trigonal planar geometry to one P5+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are ten 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 N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. S2- is bonded in a single-bond geometry to one P5+ atom.« less

Publication Date:
Other Number(s):
mp-1202324
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; P2H10SN6; H-N-P-S
OSTI Identifier:
1676748
DOI:
https://doi.org/10.17188/1676748

Citation Formats

The Materials Project. Materials Data on P2H10SN6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1676748.
The Materials Project. Materials Data on P2H10SN6 by Materials Project. United States. doi:https://doi.org/10.17188/1676748
The Materials Project. 2020. "Materials Data on P2H10SN6 by Materials Project". United States. doi:https://doi.org/10.17188/1676748. https://www.osti.gov/servlets/purl/1676748. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1676748,
title = {Materials Data on P2H10SN6 by Materials Project},
author = {The Materials Project},
abstractNote = {P2N6H10S crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four P2N6H10S clusters. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.59–1.66 Å. In the second P5+ site, P5+ is bonded to three N3- and one S2- atom to form distorted corner-sharing PSN3 tetrahedra. There are a spread of P–N bond distances ranging from 1.62–1.68 Å. The P–S bond length is 2.01 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second N3- site, N3- is bonded in a trigonal non-coplanar 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. In the third N3- site, N3- is bonded in a trigonal planar geometry to one P5+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fourth N3- site, N3- is bonded in a distorted 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. In the fifth N3- site, N3- is bonded in a trigonal non-coplanar geometry to one P5+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the sixth N3- site, N3- is bonded in a distorted trigonal planar geometry to one P5+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are ten 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 N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. S2- is bonded in a single-bond geometry to one P5+ atom.},
doi = {10.17188/1676748},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}