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Title: Materials Data on PH16C6S2NO4 by Materials Project

Abstract

(CH3)2C4PNH10S2O4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight methane molecules and four C4PNH10S2O4 clusters. In each C4PNH10S2O4 cluster, there are four inequivalent C1- sites. In the first C1- site, C1- is bonded in a distorted water-like geometry to one P5+ and two H1+ atoms. The C–P bond length is 1.85 Å. Both C–H bond lengths are 1.10 Å. In the second C1- site, C1- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.78 Å. In the third C1- site, C1- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.77 Å. In the fourth C1- site, C1- is bonded in a distorted water-like geometry to one P5+ and two H1+ atoms. The C–P bond length is 1.85 Å. Both C–H bond lengths are 1.10 Å. P5+ is bonded in a trigonal non-coplanar geometry to two C1- and one N3- atom. The P–N bondmore » length is 1.79 Å. N3- is bonded in a trigonal planar geometry to one P5+ and two S2- atoms. Both N–S bond lengths are 1.72 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one C1-, one N3-, and two O2- atoms to form distorted corner-sharing SCNO2 tetrahedra. There is one shorter (1.44 Å) and one longer (1.45 Å) S–O bond length. In the second S2- site, S2- is bonded to one C1-, one N3-, and two O2- atoms to form distorted corner-sharing SCNO2 tetrahedra. Both S–O bond lengths are 1.45 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom.« less

Publication Date:
Other Number(s):
mp-559674
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; PH16C6S2NO4; C-H-N-O-P-S
OSTI Identifier:
1270979
DOI:
https://doi.org/10.17188/1270979

Citation Formats

The Materials Project. Materials Data on PH16C6S2NO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270979.
The Materials Project. Materials Data on PH16C6S2NO4 by Materials Project. United States. doi:https://doi.org/10.17188/1270979
The Materials Project. 2020. "Materials Data on PH16C6S2NO4 by Materials Project". United States. doi:https://doi.org/10.17188/1270979. https://www.osti.gov/servlets/purl/1270979. Pub date:Fri May 29 00:00:00 EDT 2020
@article{osti_1270979,
title = {Materials Data on PH16C6S2NO4 by Materials Project},
author = {The Materials Project},
abstractNote = {(CH3)2C4PNH10S2O4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight methane molecules and four C4PNH10S2O4 clusters. In each C4PNH10S2O4 cluster, there are four inequivalent C1- sites. In the first C1- site, C1- is bonded in a distorted water-like geometry to one P5+ and two H1+ atoms. The C–P bond length is 1.85 Å. Both C–H bond lengths are 1.10 Å. In the second C1- site, C1- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.78 Å. In the third C1- site, C1- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.77 Å. In the fourth C1- site, C1- is bonded in a distorted water-like geometry to one P5+ and two H1+ atoms. The C–P bond length is 1.85 Å. Both C–H bond lengths are 1.10 Å. P5+ is bonded in a trigonal non-coplanar geometry to two C1- and one N3- atom. The P–N bond length is 1.79 Å. N3- is bonded in a trigonal planar geometry to one P5+ and two S2- atoms. Both N–S bond lengths are 1.72 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one C1-, one N3-, and two O2- atoms to form distorted corner-sharing SCNO2 tetrahedra. There is one shorter (1.44 Å) and one longer (1.45 Å) S–O bond length. In the second S2- site, S2- is bonded to one C1-, one N3-, and two O2- atoms to form distorted corner-sharing SCNO2 tetrahedra. Both S–O bond lengths are 1.45 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom.},
doi = {10.17188/1270979},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}