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Title: Materials Data on PSN9 by Materials Project

Abstract

PN9S is BCT5-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four PN9S clusters. P5+ is bonded in a distorted tetrahedral geometry to three N+0.33- and one S2- atom. There is two shorter (1.70 Å) and one longer (1.71 Å) P–N bond length. The P–S bond length is 1.91 Å. There are nine inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted bent 120 degrees geometry to one P5+ and one N+0.33- atom. The N–N bond length is 1.23 Å. In the second N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.14 Å. In the third N+0.33- site, N+0.33- is bonded in a distorted bent 120 degrees geometry to one P5+ and one N+0.33- atom. The N–N bond length is 1.24 Å. In the fourth N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. In the fifth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.14 Å. In the sixth N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom.more » In the seventh N+0.33- site, N+0.33- is bonded in a distorted bent 120 degrees geometry to one P5+ and one N+0.33- atom. The N–N bond length is 1.24 Å. In the eighth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.14 Å. In the ninth N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. S2- is bonded in a single-bond geometry to one P5+ atom.« less

Publication Date:
Other Number(s):
mp-1020739
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; PSN9; N-P-S
OSTI Identifier:
1351452
DOI:
10.17188/1351452

Citation Formats

The Materials Project. Materials Data on PSN9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1351452.
The Materials Project. Materials Data on PSN9 by Materials Project. United States. doi:10.17188/1351452.
The Materials Project. 2020. "Materials Data on PSN9 by Materials Project". United States. doi:10.17188/1351452. https://www.osti.gov/servlets/purl/1351452. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1351452,
title = {Materials Data on PSN9 by Materials Project},
author = {The Materials Project},
abstractNote = {PN9S is BCT5-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four PN9S clusters. P5+ is bonded in a distorted tetrahedral geometry to three N+0.33- and one S2- atom. There is two shorter (1.70 Å) and one longer (1.71 Å) P–N bond length. The P–S bond length is 1.91 Å. There are nine inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted bent 120 degrees geometry to one P5+ and one N+0.33- atom. The N–N bond length is 1.23 Å. In the second N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.14 Å. In the third N+0.33- site, N+0.33- is bonded in a distorted bent 120 degrees geometry to one P5+ and one N+0.33- atom. The N–N bond length is 1.24 Å. In the fourth N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. In the fifth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.14 Å. In the sixth N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. In the seventh N+0.33- site, N+0.33- is bonded in a distorted bent 120 degrees geometry to one P5+ and one N+0.33- atom. The N–N bond length is 1.24 Å. In the eighth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.14 Å. In the ninth N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. S2- is bonded in a single-bond geometry to one P5+ atom.},
doi = {10.17188/1351452},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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