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Title: Materials Data on Ba5P9 by Materials Project

Abstract

Ba5P9 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to nine P+1.11- atoms. There are a spread of Ba–P bond distances ranging from 3.28–3.91 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten P+1.11- atoms. There are a spread of Ba–P bond distances ranging from 3.38–3.78 Å. In the third Ba2+ site, Ba2+ is bonded to eight P+1.11- atoms to form distorted BaP8 hexagonal bipyramids that share corners with two equivalent BaP8 hexagonal bipyramids, corners with two equivalent PBa6P pentagonal bipyramids, edges with two equivalent BaP8 hexagonal bipyramids, and a faceface with one BaP8 hexagonal bipyramid. There are a spread of Ba–P bond distances ranging from 3.17–3.68 Å. There are five inequivalent P+1.11- sites. In the first P+1.11- site, P+1.11- is bonded in a 7-coordinate geometry to five Ba2+ and two P+1.11- atoms. There are one shorter (2.18 Å) and one longer (2.20 Å) P–P bond lengths. In the second P+1.11- site, P+1.11- is bonded in a 6-coordinate geometry to five Ba2+ and two P+1.11- atoms. There are one shorter (2.21 Å) andmore » one longer (2.22 Å) P–P bond lengths. In the third P+1.11- site, P+1.11- is bonded to six Ba2+ and one P+1.11- atom to form distorted PBa6P pentagonal bipyramids that share corners with two equivalent BaP8 hexagonal bipyramids, corners with six equivalent PBa6P pentagonal bipyramids, and a faceface with one PBa6P pentagonal bipyramid. In the fourth P+1.11- site, P+1.11- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent P+1.11- atoms. In the fifth P+1.11- site, P+1.11- is bonded in a 5-coordinate geometry to five Ba2+ and two P+1.11- atoms.« less

Publication Date:
Other Number(s):
mp-567378
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; Ba5P9; Ba-P
OSTI Identifier:
1273840
DOI:
https://doi.org/10.17188/1273840

Citation Formats

The Materials Project. Materials Data on Ba5P9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1273840.
The Materials Project. Materials Data on Ba5P9 by Materials Project. United States. doi:https://doi.org/10.17188/1273840
The Materials Project. 2020. "Materials Data on Ba5P9 by Materials Project". United States. doi:https://doi.org/10.17188/1273840. https://www.osti.gov/servlets/purl/1273840. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1273840,
title = {Materials Data on Ba5P9 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba5P9 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to nine P+1.11- atoms. There are a spread of Ba–P bond distances ranging from 3.28–3.91 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten P+1.11- atoms. There are a spread of Ba–P bond distances ranging from 3.38–3.78 Å. In the third Ba2+ site, Ba2+ is bonded to eight P+1.11- atoms to form distorted BaP8 hexagonal bipyramids that share corners with two equivalent BaP8 hexagonal bipyramids, corners with two equivalent PBa6P pentagonal bipyramids, edges with two equivalent BaP8 hexagonal bipyramids, and a faceface with one BaP8 hexagonal bipyramid. There are a spread of Ba–P bond distances ranging from 3.17–3.68 Å. There are five inequivalent P+1.11- sites. In the first P+1.11- site, P+1.11- is bonded in a 7-coordinate geometry to five Ba2+ and two P+1.11- atoms. There are one shorter (2.18 Å) and one longer (2.20 Å) P–P bond lengths. In the second P+1.11- site, P+1.11- is bonded in a 6-coordinate geometry to five Ba2+ and two P+1.11- atoms. There are one shorter (2.21 Å) and one longer (2.22 Å) P–P bond lengths. In the third P+1.11- site, P+1.11- is bonded to six Ba2+ and one P+1.11- atom to form distorted PBa6P pentagonal bipyramids that share corners with two equivalent BaP8 hexagonal bipyramids, corners with six equivalent PBa6P pentagonal bipyramids, and a faceface with one PBa6P pentagonal bipyramid. In the fourth P+1.11- site, P+1.11- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent P+1.11- atoms. In the fifth P+1.11- site, P+1.11- is bonded in a 5-coordinate geometry to five Ba2+ and two P+1.11- atoms.},
doi = {10.17188/1273840},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}