U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on TaAsO5 by Materials Project
Abstract
TaAsO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ta–O bond distances ranging from 1.92–2.04 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 15–28°. There is two shorter (1.69 Å) and two longer (1.70 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one As5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Ta5+ and one As5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms.
- Publication Date:
- Other Number(s):
- mp-1208608
- 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; As-O-Ta; TaAsO5; crystal structure
- OSTI Identifier:
- 1678972
- DOI:
- https://doi.org/10.17188/1678972
Citation Formats
Materials Data on TaAsO5 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1678972.
Materials Data on TaAsO5 by Materials Project. United States. doi:https://doi.org/10.17188/1678972
2019.
"Materials Data on TaAsO5 by Materials Project". United States. doi:https://doi.org/10.17188/1678972. https://www.osti.gov/servlets/purl/1678972. Pub date:Fri Jan 11 23:00:00 EST 2019
@article{osti_1678972,
title = {Materials Data on TaAsO5 by Materials Project},
abstractNote = {TaAsO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ta–O bond distances ranging from 1.92–2.04 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 15–28°. There is two shorter (1.69 Å) and two longer (1.70 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one As5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Ta5+ and one As5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms.},
doi = {10.17188/1678972},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}