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Title: Materials Data on Ta3O7F by Materials Project

Abstract

Ta3O7F crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent TaO6F pentagonal bipyramids, and edges with two equivalent TaO6F pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.94 Å) and four longer (2.01 Å) Ta–O bond length. In the second Ta5+ site, Ta5+ is bonded to six O2- and one F1- atom to form TaO6F pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, corners with three equivalent TaO6F pentagonal bipyramids, an edgeedge with one TaO6 octahedra, and edges with two equivalent TaO6F pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There are a spread of Ta–O bond distances ranging from 1.95–2.09 Å. The Ta–F bond length is 2.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bondedmore » in a linear geometry to two equivalent Ta5+ atoms. F1- is bonded in a distorted linear geometry to two equivalent Ta5+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-753747
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; Ta3O7F; F-O-Ta
OSTI Identifier:
1289121
DOI:
https://doi.org/10.17188/1289121

Citation Formats

The Materials Project. Materials Data on Ta3O7F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289121.
The Materials Project. Materials Data on Ta3O7F by Materials Project. United States. doi:https://doi.org/10.17188/1289121
The Materials Project. 2020. "Materials Data on Ta3O7F by Materials Project". United States. doi:https://doi.org/10.17188/1289121. https://www.osti.gov/servlets/purl/1289121. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1289121,
title = {Materials Data on Ta3O7F by Materials Project},
author = {The Materials Project},
abstractNote = {Ta3O7F crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent TaO6F pentagonal bipyramids, and edges with two equivalent TaO6F pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.94 Å) and four longer (2.01 Å) Ta–O bond length. In the second Ta5+ site, Ta5+ is bonded to six O2- and one F1- atom to form TaO6F pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, corners with three equivalent TaO6F pentagonal bipyramids, an edgeedge with one TaO6 octahedra, and edges with two equivalent TaO6F pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There are a spread of Ta–O bond distances ranging from 1.95–2.09 Å. The Ta–F bond length is 2.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. F1- is bonded in a distorted linear geometry to two equivalent Ta5+ atoms.},
doi = {10.17188/1289121},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}