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Title: Materials Data on TaOF3 by Materials Project

Abstract

TaOF3 crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of two TaOF3 sheets oriented in the (0, 0, 1) direction. Ta5+ is bonded to two equivalent O2- and four F1- atoms to form corner-sharing TaO2F4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ta–O bond lengths are 1.94 Å. There is two shorter (1.90 Å) and two longer (2.05 Å) Ta–F bond length. O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ta5+ atom. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Ta5+ atoms.

Publication Date:
Other Number(s):
mp-1101316
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; TaOF3; F-O-Ta
OSTI Identifier:
1753701
DOI:
https://doi.org/10.17188/1753701

Citation Formats

The Materials Project. Materials Data on TaOF3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1753701.
The Materials Project. Materials Data on TaOF3 by Materials Project. United States. doi:https://doi.org/10.17188/1753701
The Materials Project. 2020. "Materials Data on TaOF3 by Materials Project". United States. doi:https://doi.org/10.17188/1753701. https://www.osti.gov/servlets/purl/1753701. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1753701,
title = {Materials Data on TaOF3 by Materials Project},
author = {The Materials Project},
abstractNote = {TaOF3 crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of two TaOF3 sheets oriented in the (0, 0, 1) direction. Ta5+ is bonded to two equivalent O2- and four F1- atoms to form corner-sharing TaO2F4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ta–O bond lengths are 1.94 Å. There is two shorter (1.90 Å) and two longer (2.05 Å) Ta–F bond length. O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ta5+ atom. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Ta5+ atoms.},
doi = {10.17188/1753701},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}