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Title: Materials Data on CsPH4(NO)2 by Materials Project

Abstract

CsPH4(NO)2 crystallizes in the tetragonal P4_32_12 space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to eight H1+ and six equivalent O2- atoms. There are a spread of Cs–H bond distances ranging from 3.03–3.40 Å. There are a spread of Cs–O bond distances ranging from 3.15–3.25 Å. P5+ is bonded in a tetrahedral geometry to two equivalent N3- and two equivalent O2- atoms. Both P–N bond lengths are 1.70 Å. Both P–O bond lengths are 1.52 Å. N3- is bonded in a trigonal non-coplanar geometry to one P5+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Cs1+ and one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Cs1+ and one N3- atom. O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one P5+ atom.

Publication Date:
Other Number(s):
mp-767240
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; CsPH4(NO)2; Cs-H-N-O-P
OSTI Identifier:
1297462
DOI:
https://doi.org/10.17188/1297462

Citation Formats

The Materials Project. Materials Data on CsPH4(NO)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1297462.
The Materials Project. Materials Data on CsPH4(NO)2 by Materials Project. United States. doi:https://doi.org/10.17188/1297462
The Materials Project. 2020. "Materials Data on CsPH4(NO)2 by Materials Project". United States. doi:https://doi.org/10.17188/1297462. https://www.osti.gov/servlets/purl/1297462. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1297462,
title = {Materials Data on CsPH4(NO)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CsPH4(NO)2 crystallizes in the tetragonal P4_32_12 space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to eight H1+ and six equivalent O2- atoms. There are a spread of Cs–H bond distances ranging from 3.03–3.40 Å. There are a spread of Cs–O bond distances ranging from 3.15–3.25 Å. P5+ is bonded in a tetrahedral geometry to two equivalent N3- and two equivalent O2- atoms. Both P–N bond lengths are 1.70 Å. Both P–O bond lengths are 1.52 Å. N3- is bonded in a trigonal non-coplanar geometry to one P5+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Cs1+ and one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Cs1+ and one N3- atom. O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one P5+ atom.},
doi = {10.17188/1297462},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}