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Title: Materials Data on Ba5P3O12F by Materials Project

Abstract

Ba5P3O12F crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.10 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.09 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ba–O bond distances ranging from 2.69–2.95 Å. The Ba–F bond length is 2.59 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the fourth O2-more » site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. F1- is bonded in a trigonal planar geometry to three equivalent Ba2+ atoms.« less

Publication Date:
Other Number(s):
mp-1228113
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; Ba5P3O12F; Ba-F-O-P
OSTI Identifier:
1729283
DOI:
https://doi.org/10.17188/1729283

Citation Formats

The Materials Project. Materials Data on Ba5P3O12F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1729283.
The Materials Project. Materials Data on Ba5P3O12F by Materials Project. United States. doi:https://doi.org/10.17188/1729283
The Materials Project. 2020. "Materials Data on Ba5P3O12F by Materials Project". United States. doi:https://doi.org/10.17188/1729283. https://www.osti.gov/servlets/purl/1729283. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1729283,
title = {Materials Data on Ba5P3O12F by Materials Project},
author = {The Materials Project},
abstractNote = {Ba5P3O12F crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.10 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.09 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ba–O bond distances ranging from 2.69–2.95 Å. The Ba–F bond length is 2.59 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. F1- is bonded in a trigonal planar geometry to three equivalent Ba2+ atoms.},
doi = {10.17188/1729283},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}