U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ta2O5 by Materials Project
Abstract
Ta2O5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to seven O2- atoms to form distorted TaO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, corners with three TaO7 pentagonal bipyramids, and edges with three TaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–52°. There are a spread of Ta–O bond distances ranging from 1.93–2.16 Å. In the second Ta5+ site, Ta5+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Ta–O bond distances ranging from 1.88–2.03 Å. In the third Ta5+ site, Ta5+ is bonded to seven O2- atoms to form a mixture of edge and corner-sharing TaO7 pentagonal bipyramids. There are a spread of Ta–O bond distances ranging from 1.97–2.27 Å. In the fourth Ta5+ site, Ta5+ is bonded to seven O2- atoms to form distorted TaO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, corners with two equivalent TaO7 pentagonal bipyramids, and edges with four TaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 32–45°. There are a spread of Ta–O bond distances ranging frommore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-780772
- 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; Ta2O5; O-Ta
- OSTI Identifier:
- 1307209
- DOI:
- https://doi.org/10.17188/1307209
Citation Formats
The Materials Project. Materials Data on Ta2O5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1307209.
The Materials Project. Materials Data on Ta2O5 by Materials Project. United States. doi:https://doi.org/10.17188/1307209
The Materials Project. 2020.
"Materials Data on Ta2O5 by Materials Project". United States. doi:https://doi.org/10.17188/1307209. https://www.osti.gov/servlets/purl/1307209. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1307209,
title = {Materials Data on Ta2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ta2O5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to seven O2- atoms to form distorted TaO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, corners with three TaO7 pentagonal bipyramids, and edges with three TaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–52°. There are a spread of Ta–O bond distances ranging from 1.93–2.16 Å. In the second Ta5+ site, Ta5+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Ta–O bond distances ranging from 1.88–2.03 Å. In the third Ta5+ site, Ta5+ is bonded to seven O2- atoms to form a mixture of edge and corner-sharing TaO7 pentagonal bipyramids. There are a spread of Ta–O bond distances ranging from 1.97–2.27 Å. In the fourth Ta5+ site, Ta5+ is bonded to seven O2- atoms to form distorted TaO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, corners with two equivalent TaO7 pentagonal bipyramids, and edges with four TaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 32–45°. There are a spread of Ta–O bond distances ranging from 1.91–2.35 Å. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.89–2.15 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ta5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ atoms. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ta5+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms.},
doi = {10.17188/1307209},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}