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Title: Materials Data on Sr3P6(N4O3)2 by Materials Project

Abstract

Sr3P6(N4O3)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to four N3- and six equivalent O2- atoms. There are one shorter (2.83 Å) and three longer (2.92 Å) Sr–N bond lengths. There are three shorter (2.70 Å) and three longer (2.91 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.64 Å. P5+ is bonded to three N3- and one O2- atom to form corner-sharing PN3O tetrahedra. There are a spread of P–N bond distances ranging from 1.61–1.73 Å. The P–O bond length is 1.54 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two equivalent P5+ atoms. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to one Sr2+ and three equivalent P5+ atoms. O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-557650
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; Sr3P6(N4O3)2; N-O-P-Sr
OSTI Identifier:
1269939
DOI:
10.17188/1269939

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Sr3P6(N4O3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269939.
Persson, Kristin, & Project, Materials. Materials Data on Sr3P6(N4O3)2 by Materials Project. United States. doi:10.17188/1269939.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Sr3P6(N4O3)2 by Materials Project". United States. doi:10.17188/1269939. https://www.osti.gov/servlets/purl/1269939. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1269939,
title = {Materials Data on Sr3P6(N4O3)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Sr3P6(N4O3)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to four N3- and six equivalent O2- atoms. There are one shorter (2.83 Å) and three longer (2.92 Å) Sr–N bond lengths. There are three shorter (2.70 Å) and three longer (2.91 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.64 Å. P5+ is bonded to three N3- and one O2- atom to form corner-sharing PN3O tetrahedra. There are a spread of P–N bond distances ranging from 1.61–1.73 Å. The P–O bond length is 1.54 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two equivalent P5+ atoms. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to one Sr2+ and three equivalent P5+ atoms. O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom.},
doi = {10.17188/1269939},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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