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Title: Materials Data on BaTiOF4 by Materials Project

Abstract

BaTiOF4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to two equivalent O2- and eight F1- atoms. Both Ba–O bond lengths are 3.05 Å. There are a spread of Ba–F bond distances ranging from 2.71–3.13 Å. Ti4+ is bonded to two equivalent O2- and four F1- atoms to form corner-sharing TiO2F4 octahedra. The corner-sharing octahedral tilt angles are 45°. Both Ti–O bond lengths are 1.87 Å. There are a spread of Ti–F bond distances ranging from 1.88–2.00 Å. O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Ti4+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Ti4+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Ti4+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one Ti4+ atom.

Publication Date:
Other Number(s):
mp-16915
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; BaTiOF4; Ba-F-O-Ti
OSTI Identifier:
1192235
DOI:
https://doi.org/10.17188/1192235

Citation Formats

The Materials Project. Materials Data on BaTiOF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192235.
The Materials Project. Materials Data on BaTiOF4 by Materials Project. United States. doi:https://doi.org/10.17188/1192235
The Materials Project. 2020. "Materials Data on BaTiOF4 by Materials Project". United States. doi:https://doi.org/10.17188/1192235. https://www.osti.gov/servlets/purl/1192235. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1192235,
title = {Materials Data on BaTiOF4 by Materials Project},
author = {The Materials Project},
abstractNote = {BaTiOF4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to two equivalent O2- and eight F1- atoms. Both Ba–O bond lengths are 3.05 Å. There are a spread of Ba–F bond distances ranging from 2.71–3.13 Å. Ti4+ is bonded to two equivalent O2- and four F1- atoms to form corner-sharing TiO2F4 octahedra. The corner-sharing octahedral tilt angles are 45°. Both Ti–O bond lengths are 1.87 Å. There are a spread of Ti–F bond distances ranging from 1.88–2.00 Å. O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Ti4+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Ti4+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Ti4+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one Ti4+ atom.},
doi = {10.17188/1192235},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}