U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiTaO3 by Materials Project
Abstract
LiTaO3 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.43 Å) and four longer (2.72 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.43 Å) and four longer (2.72 Å) Li–O bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. There is two shorter (1.97 Å) and four longer (1.99 Å) Ta–O bond length. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. There is two shorter (1.97 Å) and four longer (1.99 Å) Ta–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Li1+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bondedmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-754345
- 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; LiTaO3; Li-O-Ta
- OSTI Identifier:
- 1289350
- DOI:
- https://doi.org/10.17188/1289350
Citation Formats
The Materials Project. Materials Data on LiTaO3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1289350.
The Materials Project. Materials Data on LiTaO3 by Materials Project. United States. doi:https://doi.org/10.17188/1289350
The Materials Project. 2020.
"Materials Data on LiTaO3 by Materials Project". United States. doi:https://doi.org/10.17188/1289350. https://www.osti.gov/servlets/purl/1289350. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1289350,
title = {Materials Data on LiTaO3 by Materials Project},
author = {The Materials Project},
abstractNote = {LiTaO3 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.43 Å) and four longer (2.72 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.43 Å) and four longer (2.72 Å) Li–O bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. There is two shorter (1.97 Å) and four longer (1.99 Å) Ta–O bond length. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. There is two shorter (1.97 Å) and four longer (1.99 Å) Ta–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Li1+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded to two equivalent Li1+ and two Ta5+ atoms to form a mixture of distorted edge and corner-sharing OLi2Ta2 tetrahedra.},
doi = {10.17188/1289350},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}