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Title: Materials Data on BaSr2(PN2)6 by Materials Project

Abstract

BaSr2(PN2)6 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ba2+ is bonded to twelve N3- atoms to form BaN12 cuboctahedra that share corners with twelve equivalent PN4 tetrahedra and edges with six equivalent PN4 tetrahedra. There are six shorter (3.01 Å) and six longer (3.23 Å) Ba–N bond lengths. Sr2+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Sr–N bond distances ranging from 2.73–2.88 Å. P5+ is bonded to four N3- atoms to form PN4 tetrahedra that share corners with two equivalent BaN12 cuboctahedra, corners with four equivalent PN4 tetrahedra, and an edgeedge with one BaN12 cuboctahedra. There are a spread of P–N bond distances ranging from 1.64–1.66 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Ba2+, two equivalent Sr2+, and two equivalent P5+ atoms. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Sr2+, and two equivalent P5+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-567486
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; BaSr2(PN2)6; Ba-N-P-Sr
OSTI Identifier:
1273896
DOI:
https://doi.org/10.17188/1273896

Citation Formats

The Materials Project. Materials Data on BaSr2(PN2)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1273896.
The Materials Project. Materials Data on BaSr2(PN2)6 by Materials Project. United States. doi:https://doi.org/10.17188/1273896
The Materials Project. 2020. "Materials Data on BaSr2(PN2)6 by Materials Project". United States. doi:https://doi.org/10.17188/1273896. https://www.osti.gov/servlets/purl/1273896. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1273896,
title = {Materials Data on BaSr2(PN2)6 by Materials Project},
author = {The Materials Project},
abstractNote = {BaSr2(PN2)6 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ba2+ is bonded to twelve N3- atoms to form BaN12 cuboctahedra that share corners with twelve equivalent PN4 tetrahedra and edges with six equivalent PN4 tetrahedra. There are six shorter (3.01 Å) and six longer (3.23 Å) Ba–N bond lengths. Sr2+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Sr–N bond distances ranging from 2.73–2.88 Å. P5+ is bonded to four N3- atoms to form PN4 tetrahedra that share corners with two equivalent BaN12 cuboctahedra, corners with four equivalent PN4 tetrahedra, and an edgeedge with one BaN12 cuboctahedra. There are a spread of P–N bond distances ranging from 1.64–1.66 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Ba2+, two equivalent Sr2+, and two equivalent P5+ atoms. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Sr2+, and two equivalent P5+ atoms.},
doi = {10.17188/1273896},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}