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Title: Materials Data on BaCuP by Materials Project

Abstract

BaCuP crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent P3- atoms to form a mixture of distorted corner, edge, and face-sharing BaP6 octahedra. The corner-sharing octahedral tilt angles are 43°. All Ba–P bond lengths are 3.36 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Cu–P bond lengths are 2.44 Å. P3- is bonded in a 3-coordinate geometry to six equivalent Ba2+ and three equivalent Cu1+ atoms.

Publication Date:
Other Number(s):
mp-16254
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; BaCuP; Ba-Cu-P
OSTI Identifier:
1191701
DOI:
https://doi.org/10.17188/1191701

Citation Formats

The Materials Project. Materials Data on BaCuP by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1191701.
The Materials Project. Materials Data on BaCuP by Materials Project. United States. doi:https://doi.org/10.17188/1191701
The Materials Project. 2020. "Materials Data on BaCuP by Materials Project". United States. doi:https://doi.org/10.17188/1191701. https://www.osti.gov/servlets/purl/1191701. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1191701,
title = {Materials Data on BaCuP by Materials Project},
author = {The Materials Project},
abstractNote = {BaCuP crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent P3- atoms to form a mixture of distorted corner, edge, and face-sharing BaP6 octahedra. The corner-sharing octahedral tilt angles are 43°. All Ba–P bond lengths are 3.36 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Cu–P bond lengths are 2.44 Å. P3- is bonded in a 3-coordinate geometry to six equivalent Ba2+ and three equivalent Cu1+ atoms.},
doi = {10.17188/1191701},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}