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Title: Materials Data on BaNaP3H3(NO2)3 by Materials Project

Abstract

NaBa(PO2NH)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.75 Å. Ba2+ is bonded in a 9-coordinate geometry to one N3- and eight O2- atoms. The Ba–N bond length is 3.23 Å. There are a spread of Ba–O bond distances ranging from 2.67–3.05 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N3- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. There is one shorter (1.68 Å) and one longer (1.71 Å) P–N bond length. There is one shorter (1.51 Å) and one longer (1.52 Å) P–O bond length. In the second P5+ site, P5+ is bonded to two equivalent N3- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. Both P–N bond lengths are 1.68 Å. Both P–O bond lengths are 1.52 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded inmore » a distorted trigonal non-coplanar geometry to one Ba2+, two equivalent P5+, and one H1+ atom. The N–H bond length is 1.03 Å. There are two 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. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Ba2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Ba2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-866302
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; BaNaP3H3(NO2)3; Ba-H-N-Na-O-P
OSTI Identifier:
1311547
DOI:
https://doi.org/10.17188/1311547

Citation Formats

The Materials Project. Materials Data on BaNaP3H3(NO2)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1311547.
The Materials Project. Materials Data on BaNaP3H3(NO2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1311547
The Materials Project. 2020. "Materials Data on BaNaP3H3(NO2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1311547. https://www.osti.gov/servlets/purl/1311547. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1311547,
title = {Materials Data on BaNaP3H3(NO2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {NaBa(PO2NH)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.75 Å. Ba2+ is bonded in a 9-coordinate geometry to one N3- and eight O2- atoms. The Ba–N bond length is 3.23 Å. There are a spread of Ba–O bond distances ranging from 2.67–3.05 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N3- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. There is one shorter (1.68 Å) and one longer (1.71 Å) P–N bond length. There is one shorter (1.51 Å) and one longer (1.52 Å) P–O bond length. In the second P5+ site, P5+ is bonded to two equivalent N3- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. Both P–N bond lengths are 1.68 Å. Both P–O bond lengths are 1.52 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+, two equivalent P5+, and one H1+ atom. The N–H bond length is 1.03 Å. There are two 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. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Ba2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Ba2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one P5+ atom.},
doi = {10.17188/1311547},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}