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Title: Materials Data on BaBePO4F by Materials Project

Abstract

BaBePO4F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six O2- and three F1- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.01 Å. There are a spread of Ba–F bond distances ranging from 2.89–3.06 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six O2- and three F1- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.00 Å. There are a spread of Ba–F bond distances ranging from 2.88–3.06 Å. There are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to three O2- and one F1- atom to form BeO3F tetrahedra that share corners with three PO4 tetrahedra. There is two shorter (1.63 Å) and one longer (1.64 Å) Be–O bond length. The Be–F bond length is 1.58 Å. In the second Be2+ site, Be2+ is bonded to three O2- and one F1- atom to form BeO3F tetrahedra that share corners with three PO4 tetrahedra. There is two shorter (1.63 Å) and one longer (1.64 Å) Be–O bond length. The Be–F bondmore » length is 1.58 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three BeO3F tetrahedra. There is one shorter (1.53 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three BeO3F tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Be2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Be2+, and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Be2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Be2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Be2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Be2+, and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to three Ba2+ and one Be2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to three Ba2+ and one Be2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-754604
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; BaBePO4F; Ba-Be-F-O-P
OSTI Identifier:
1289487
DOI:
https://doi.org/10.17188/1289487

Citation Formats

The Materials Project. Materials Data on BaBePO4F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289487.
The Materials Project. Materials Data on BaBePO4F by Materials Project. United States. doi:https://doi.org/10.17188/1289487
The Materials Project. 2020. "Materials Data on BaBePO4F by Materials Project". United States. doi:https://doi.org/10.17188/1289487. https://www.osti.gov/servlets/purl/1289487. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1289487,
title = {Materials Data on BaBePO4F by Materials Project},
author = {The Materials Project},
abstractNote = {BaBePO4F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six O2- and three F1- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.01 Å. There are a spread of Ba–F bond distances ranging from 2.89–3.06 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six O2- and three F1- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.00 Å. There are a spread of Ba–F bond distances ranging from 2.88–3.06 Å. There are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to three O2- and one F1- atom to form BeO3F tetrahedra that share corners with three PO4 tetrahedra. There is two shorter (1.63 Å) and one longer (1.64 Å) Be–O bond length. The Be–F bond length is 1.58 Å. In the second Be2+ site, Be2+ is bonded to three O2- and one F1- atom to form BeO3F tetrahedra that share corners with three PO4 tetrahedra. There is two shorter (1.63 Å) and one longer (1.64 Å) Be–O bond length. The Be–F bond length is 1.58 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three BeO3F tetrahedra. There is one shorter (1.53 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three BeO3F tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Be2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Be2+, and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Be2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Be2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Be2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Be2+, and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to three Ba2+ and one Be2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to three Ba2+ and one Be2+ atom.},
doi = {10.17188/1289487},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}