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Title: Materials Data on BaPO3F by Materials Project

Abstract

BaPO3F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to nine O2- and two equivalent F1- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.26 Å. There are one shorter (2.93 Å) and one longer (3.37 Å) Ba–F bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one F1- atom. There are a spread of Ba–O bond distances ranging from 2.78–3.31 Å. The Ba–F bond length is 2.79 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is one shorter (1.51 Å) and two longer (1.53 Å) P–O bond length. The P–F bond length is 1.65 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is two shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. The P–F bond length is 1.64 Å. There are six inequivalent O2- sites. In the first O2- site, O2-more » 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 equivalent Ba2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P5+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1197491
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; BaPO3F; Ba-F-O-P
OSTI Identifier:
1744130
DOI:
https://doi.org/10.17188/1744130

Citation Formats

The Materials Project. Materials Data on BaPO3F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744130.
The Materials Project. Materials Data on BaPO3F by Materials Project. United States. doi:https://doi.org/10.17188/1744130
The Materials Project. 2020. "Materials Data on BaPO3F by Materials Project". United States. doi:https://doi.org/10.17188/1744130. https://www.osti.gov/servlets/purl/1744130. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1744130,
title = {Materials Data on BaPO3F by Materials Project},
author = {The Materials Project},
abstractNote = {BaPO3F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to nine O2- and two equivalent F1- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.26 Å. There are one shorter (2.93 Å) and one longer (3.37 Å) Ba–F bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one F1- atom. There are a spread of Ba–O bond distances ranging from 2.78–3.31 Å. The Ba–F bond length is 2.79 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is one shorter (1.51 Å) and two longer (1.53 Å) P–O bond length. The P–F bond length is 1.65 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is two shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. The P–F bond length is 1.64 Å. There are six 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 equivalent Ba2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P5+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one P5+ atom.},
doi = {10.17188/1744130},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}