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Title: Materials Data on BaNi9P5 by Materials Project

Abstract

BaNi9P5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded in a distorted hexagonal planar geometry to six equivalent P3- atoms. All Ba–P bond lengths are 3.37 Å. There are two inequivalent Ni+1.44+ sites. In the first Ni+1.44+ site, Ni+1.44+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.26–2.36 Å. In the second Ni+1.44+ site, Ni+1.44+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are two shorter (2.16 Å) and two longer (2.52 Å) Ni–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and six Ni+1.44+ atoms. In the second P3- site, P3- is bonded in a distorted q6 geometry to nine Ni+1.44+ atoms.

Publication Date:
Other Number(s):
mp-3202
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; BaNi9P5; Ba-Ni-P
OSTI Identifier:
1206051
DOI:
https://doi.org/10.17188/1206051

Citation Formats

The Materials Project. Materials Data on BaNi9P5 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1206051.
The Materials Project. Materials Data on BaNi9P5 by Materials Project. United States. doi:https://doi.org/10.17188/1206051
The Materials Project. 2017. "Materials Data on BaNi9P5 by Materials Project". United States. doi:https://doi.org/10.17188/1206051. https://www.osti.gov/servlets/purl/1206051. Pub date:Tue Jul 18 00:00:00 EDT 2017
@article{osti_1206051,
title = {Materials Data on BaNi9P5 by Materials Project},
author = {The Materials Project},
abstractNote = {BaNi9P5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded in a distorted hexagonal planar geometry to six equivalent P3- atoms. All Ba–P bond lengths are 3.37 Å. There are two inequivalent Ni+1.44+ sites. In the first Ni+1.44+ site, Ni+1.44+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.26–2.36 Å. In the second Ni+1.44+ site, Ni+1.44+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are two shorter (2.16 Å) and two longer (2.52 Å) Ni–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and six Ni+1.44+ atoms. In the second P3- site, P3- is bonded in a distorted q6 geometry to nine Ni+1.44+ atoms.},
doi = {10.17188/1206051},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}