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Title: Materials Data on PH18C6N3O by Materials Project

Abstract

((CH3)2N)3PO is beta Sn-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two hexamethylphosphoramide molecules. there are three inequivalent C2- sites. In the first C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one PN3O tetrahedra. The C–N bond length is 1.46 Å. There are a spread of C–H bond distances ranging from 1.09–1.11 Å. In the second C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one PN3O tetrahedra. The C–N bond length is 1.46 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the third C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one PN3O tetrahedra. The C–N bond length is 1.47 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. P5+ is bonded to three N3- and onemore » O2- atom to form PN3O tetrahedra that share corners with six CH3N tetrahedra. All P–N bond lengths are 1.68 Å. The P–O bond length is 1.49 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two C2- and one P5+ atom. In the second N3- site, N3- is bonded in a trigonal planar geometry to two equivalent C2- and one P5+ atom. There are nine 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 C2- 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 C2- 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. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. O2- is bonded in a single-bond geometry to one P5+ atom.« less

Publication Date:
Other Number(s):
mp-777777
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; PH18C6N3O; C-H-N-O-P
OSTI Identifier:
1305295
DOI:
10.17188/1305295

Citation Formats

The Materials Project. Materials Data on PH18C6N3O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305295.
The Materials Project. Materials Data on PH18C6N3O by Materials Project. United States. doi:10.17188/1305295.
The Materials Project. 2020. "Materials Data on PH18C6N3O by Materials Project". United States. doi:10.17188/1305295. https://www.osti.gov/servlets/purl/1305295. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1305295,
title = {Materials Data on PH18C6N3O by Materials Project},
author = {The Materials Project},
abstractNote = {((CH3)2N)3PO is beta Sn-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two hexamethylphosphoramide molecules. there are three inequivalent C2- sites. In the first C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one PN3O tetrahedra. The C–N bond length is 1.46 Å. There are a spread of C–H bond distances ranging from 1.09–1.11 Å. In the second C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one PN3O tetrahedra. The C–N bond length is 1.46 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the third C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one PN3O tetrahedra. The C–N bond length is 1.47 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. P5+ is bonded to three N3- and one O2- atom to form PN3O tetrahedra that share corners with six CH3N tetrahedra. All P–N bond lengths are 1.68 Å. The P–O bond length is 1.49 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two C2- and one P5+ atom. In the second N3- site, N3- is bonded in a trigonal planar geometry to two equivalent C2- and one P5+ atom. There are nine 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 C2- 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 C2- 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. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. O2- is bonded in a single-bond geometry to one P5+ atom.},
doi = {10.17188/1305295},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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