U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- Publication Date:
- Other Number(s):
- mp-753747
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; F-O-Ta; Ta3O7F; crystal structure
- OSTI Identifier:
- 1289121
- DOI:
- https://doi.org/10.17188/1289121
Citation Formats
Materials Data on Ta3O7F by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1289121.
Materials Data on Ta3O7F by Materials Project. United States. doi:https://doi.org/10.17188/1289121
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},
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}
}