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Title: Materials Data on Ba(MgP)2 by Materials Project

Abstract

Ba(MgP)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent P3- atoms to form BaP6 octahedra that share corners with twelve equivalent MgP4 tetrahedra, edges with six equivalent BaP6 octahedra, and edges with six equivalent MgP4 tetrahedra. All Ba–P bond lengths are 3.30 Å. Mg2+ is bonded to four equivalent P3- atoms to form MgP4 tetrahedra that share corners with six equivalent BaP6 octahedra, corners with six equivalent MgP4 tetrahedra, edges with three equivalent BaP6 octahedra, and edges with three equivalent MgP4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–50°. There are one shorter (2.64 Å) and three longer (2.65 Å) Mg–P bond lengths. P3- is bonded in a 7-coordinate geometry to three equivalent Ba2+ and four equivalent Mg2+ atoms.

Publication Date:
Other Number(s):
mp-8278
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; Ba(MgP)2; Ba-Mg-P
OSTI Identifier:
1308009
DOI:
https://doi.org/10.17188/1308009

Citation Formats

The Materials Project. Materials Data on Ba(MgP)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1308009.
The Materials Project. Materials Data on Ba(MgP)2 by Materials Project. United States. doi:https://doi.org/10.17188/1308009
The Materials Project. 2020. "Materials Data on Ba(MgP)2 by Materials Project". United States. doi:https://doi.org/10.17188/1308009. https://www.osti.gov/servlets/purl/1308009. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1308009,
title = {Materials Data on Ba(MgP)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba(MgP)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent P3- atoms to form BaP6 octahedra that share corners with twelve equivalent MgP4 tetrahedra, edges with six equivalent BaP6 octahedra, and edges with six equivalent MgP4 tetrahedra. All Ba–P bond lengths are 3.30 Å. Mg2+ is bonded to four equivalent P3- atoms to form MgP4 tetrahedra that share corners with six equivalent BaP6 octahedra, corners with six equivalent MgP4 tetrahedra, edges with three equivalent BaP6 octahedra, and edges with three equivalent MgP4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–50°. There are one shorter (2.64 Å) and three longer (2.65 Å) Mg–P bond lengths. P3- is bonded in a 7-coordinate geometry to three equivalent Ba2+ and four equivalent Mg2+ atoms.},
doi = {10.17188/1308009},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}