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Title: Materials Data on PH8C2SNO2 by Materials Project

Abstract

CH3O(CH3S)P(O)NH2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four [amino(methylsulfanyl)phosphoryl]oxymethane molecules. there are two inequivalent C2- sites. In the first C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.82 Å. In the second C2- site, C2- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one PSNO2 tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.45 Å. P5+ is bonded to one N3-, one S2-, and two O2- atoms to form distorted PSNO2 tetrahedra that share a cornercorner with one CH3O tetrahedra. The P–N bond length is 1.63 Å. The P–S bond length is 2.10 Å. There is one shorter (1.50 Å) and one longer (1.60 Å) P–O bond length. N3- is bonded in a distorted trigonal planar geometry to one P5+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometrymore » to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- 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 C2- 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 C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. S2- is bonded in a water-like geometry to one C2- and one P5+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one C2- and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.« less

Publication Date:
Other Number(s):
mp-561476
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; PH8C2SNO2; C-H-N-O-P-S
OSTI Identifier:
1268386
DOI:
10.17188/1268386

Citation Formats

The Materials Project. Materials Data on PH8C2SNO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268386.
The Materials Project. Materials Data on PH8C2SNO2 by Materials Project. United States. doi:10.17188/1268386.
The Materials Project. 2020. "Materials Data on PH8C2SNO2 by Materials Project". United States. doi:10.17188/1268386. https://www.osti.gov/servlets/purl/1268386. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1268386,
title = {Materials Data on PH8C2SNO2 by Materials Project},
author = {The Materials Project},
abstractNote = {CH3O(CH3S)P(O)NH2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four [amino(methylsulfanyl)phosphoryl]oxymethane molecules. there are two inequivalent C2- sites. In the first C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.82 Å. In the second C2- site, C2- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one PSNO2 tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.45 Å. P5+ is bonded to one N3-, one S2-, and two O2- atoms to form distorted PSNO2 tetrahedra that share a cornercorner with one CH3O tetrahedra. The P–N bond length is 1.63 Å. The P–S bond length is 2.10 Å. There is one shorter (1.50 Å) and one longer (1.60 Å) P–O bond length. N3- is bonded in a distorted trigonal planar geometry to one P5+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- 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 C2- 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 C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. S2- is bonded in a water-like geometry to one C2- and one P5+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one C2- and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.},
doi = {10.17188/1268386},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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