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Title: Materials Data on PH17C4S2(N2O)4 by Materials Project

Abstract

C4PH17S2(N2O)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two C4PH17S2(N2O)4 clusters. there are four inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.33 Å) and one longer (1.37 Å) C–N bond length. In the second C+3.50+ site, C+3.50+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. There is one shorter (1.34 Å) and one longer (1.39 Å) C–N bond length. The C–S bond length is 1.68 Å. In the third C+3.50+ site, C+3.50+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. There is one shorter (1.34 Å) and one longer (1.38 Å) C–N bond length. The C–S bond length is 1.70 Å. In the fourth C+3.50+ site, C+3.50+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.32–1.37 Å. P5+ is bonded in a distorted tetrahedral geometry to one H1+ and three O2- atoms. The P–H bond length is 1.42 Å. There is one shorter (1.54 Å) and two longer (1.55more » Å) P–O bond length. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two C+3.50+ and one H1+ atom. The N–H bond length is 1.07 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C+3.50+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N3- site, N3- is bonded in a trigonal planar geometry to one C+3.50+ and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C+3.50+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to one C+3.50+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to one C+3.50+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.04 Å) N–H bond length. In the seventh N3- site, N3- is bonded in a trigonal planar geometry to two C+3.50+ and one H1+ atom. The N–H bond length is 1.07 Å. In the eighth N3- site, N3- is bonded in a trigonal planar geometry to one C+3.50+ and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. There are seventeen 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 P5+ atom. In the eighth H1+ site, H1+ is bonded in a linear geometry to one N3- and one O2- atom. The H–O bond length is 1.66 Å. 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. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twelfth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one S2- atom. The H–S bond length is 2.08 Å. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixteenth H1+ site, H1+ is bonded in a distorted linear geometry to one N3- and one O2- atom. The H–O bond length is 1.62 Å. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one C+3.50+ atom. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to one C+3.50+ and one H1+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom.« less

Publication Date:
Other Number(s):
mp-1210347
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; PH17C4S2(N2O)4; C-H-N-O-P-S
OSTI Identifier:
1723084
DOI:
https://doi.org/10.17188/1723084

Citation Formats

The Materials Project. Materials Data on PH17C4S2(N2O)4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1723084.
The Materials Project. Materials Data on PH17C4S2(N2O)4 by Materials Project. United States. doi:https://doi.org/10.17188/1723084
The Materials Project. 2019. "Materials Data on PH17C4S2(N2O)4 by Materials Project". United States. doi:https://doi.org/10.17188/1723084. https://www.osti.gov/servlets/purl/1723084. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1723084,
title = {Materials Data on PH17C4S2(N2O)4 by Materials Project},
author = {The Materials Project},
abstractNote = {C4PH17S2(N2O)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two C4PH17S2(N2O)4 clusters. there are four inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.33 Å) and one longer (1.37 Å) C–N bond length. In the second C+3.50+ site, C+3.50+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. There is one shorter (1.34 Å) and one longer (1.39 Å) C–N bond length. The C–S bond length is 1.68 Å. In the third C+3.50+ site, C+3.50+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. There is one shorter (1.34 Å) and one longer (1.38 Å) C–N bond length. The C–S bond length is 1.70 Å. In the fourth C+3.50+ site, C+3.50+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.32–1.37 Å. P5+ is bonded in a distorted tetrahedral geometry to one H1+ and three O2- atoms. The P–H bond length is 1.42 Å. There is one shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two C+3.50+ and one H1+ atom. The N–H bond length is 1.07 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C+3.50+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N3- site, N3- is bonded in a trigonal planar geometry to one C+3.50+ and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C+3.50+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to one C+3.50+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to one C+3.50+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.04 Å) N–H bond length. In the seventh N3- site, N3- is bonded in a trigonal planar geometry to two C+3.50+ and one H1+ atom. The N–H bond length is 1.07 Å. In the eighth N3- site, N3- is bonded in a trigonal planar geometry to one C+3.50+ and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. There are seventeen 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 P5+ atom. In the eighth H1+ site, H1+ is bonded in a linear geometry to one N3- and one O2- atom. The H–O bond length is 1.66 Å. 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. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twelfth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one S2- atom. The H–S bond length is 2.08 Å. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixteenth H1+ site, H1+ is bonded in a distorted linear geometry to one N3- and one O2- atom. The H–O bond length is 1.62 Å. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one C+3.50+ atom. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to one C+3.50+ and one H1+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom.},
doi = {10.17188/1723084},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}