U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca2TaInO6 by Materials Project
Abstract
Ca2TaInO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.86 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 33–35°. There are two shorter (2.00 Å) and four longer (2.01 Å) Ta–O bond lengths. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 33–35°. There are two shorter (2.18 Å) and four longer (2.19 Å) In–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, one Ta5+, and one In3+ atom to form distorted corner-sharing OCa2TaIn tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Ta5+, and one In3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Ta5+, and one In3+ atom.
- Publication Date:
- Other Number(s):
- mp-1214135
- 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; Ca-In-O-Ta; Ca2TaInO6; crystal structure
- OSTI Identifier:
- 1700105
- DOI:
- https://doi.org/10.17188/1700105
Citation Formats
Materials Data on Ca2TaInO6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1700105.
Materials Data on Ca2TaInO6 by Materials Project. United States. doi:https://doi.org/10.17188/1700105
2020.
"Materials Data on Ca2TaInO6 by Materials Project". United States. doi:https://doi.org/10.17188/1700105. https://www.osti.gov/servlets/purl/1700105. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1700105,
title = {Materials Data on Ca2TaInO6 by Materials Project},
abstractNote = {Ca2TaInO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.86 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 33–35°. There are two shorter (2.00 Å) and four longer (2.01 Å) Ta–O bond lengths. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 33–35°. There are two shorter (2.18 Å) and four longer (2.19 Å) In–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, one Ta5+, and one In3+ atom to form distorted corner-sharing OCa2TaIn tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Ta5+, and one In3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Ta5+, and one In3+ atom.},
doi = {10.17188/1700105},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}