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Title: Materials Data on NaPH6C2(NO)4 by Materials Project

Abstract

NaC2PH6(NO)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent PN2O2 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.58 Å. C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.35 Å) and one longer (1.38 Å) C–N bond length. The C–O bond length is 1.26 Å. P5+ is bonded to two equivalent N3- and two equivalent O2- atoms to form PN2O2 tetrahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 50°. Both P–N bond lengths are 1.71 Å. Both P–O bond lengths are 1.51 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to one C4+, one P5+, and one H1+ atom. The N–H bond length is 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bondmore » length. There are three 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. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one C4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1197042
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; NaPH6C2(NO)4; C-H-N-Na-O-P
OSTI Identifier:
1708348
DOI:
https://doi.org/10.17188/1708348

Citation Formats

The Materials Project. Materials Data on NaPH6C2(NO)4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1708348.
The Materials Project. Materials Data on NaPH6C2(NO)4 by Materials Project. United States. doi:https://doi.org/10.17188/1708348
The Materials Project. 2019. "Materials Data on NaPH6C2(NO)4 by Materials Project". United States. doi:https://doi.org/10.17188/1708348. https://www.osti.gov/servlets/purl/1708348. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1708348,
title = {Materials Data on NaPH6C2(NO)4 by Materials Project},
author = {The Materials Project},
abstractNote = {NaC2PH6(NO)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent PN2O2 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.58 Å. C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.35 Å) and one longer (1.38 Å) C–N bond length. The C–O bond length is 1.26 Å. P5+ is bonded to two equivalent N3- and two equivalent O2- atoms to form PN2O2 tetrahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 50°. Both P–N bond lengths are 1.71 Å. Both P–O bond lengths are 1.51 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to one C4+, one P5+, and one H1+ atom. The N–H bond length is 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. There are three 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. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one C4+ atom.},
doi = {10.17188/1708348},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}