Materials Data on CaTa2O6 by Materials Project
Abstract
CaTa2O6 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (2.38 Å) and four longer (2.81 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share faces with eight equivalent TaO6 octahedra. All Ca–O bond lengths are 2.77 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent TaO6 octahedra and a faceface with one CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 16–23°. There is three shorter (1.99 Å) and three longer (2.00 Å) Ta–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two equivalent Ta5+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-554038
- 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; CaTa2O6; Ca-O-Ta
- OSTI Identifier:
- 1267705
- DOI:
- https://doi.org/10.17188/1267705
Citation Formats
The Materials Project. Materials Data on CaTa2O6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1267705.
The Materials Project. Materials Data on CaTa2O6 by Materials Project. United States. doi:https://doi.org/10.17188/1267705
The Materials Project. 2020.
"Materials Data on CaTa2O6 by Materials Project". United States. doi:https://doi.org/10.17188/1267705. https://www.osti.gov/servlets/purl/1267705. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1267705,
title = {Materials Data on CaTa2O6 by Materials Project},
author = {The Materials Project},
abstractNote = {CaTa2O6 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (2.38 Å) and four longer (2.81 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share faces with eight equivalent TaO6 octahedra. All Ca–O bond lengths are 2.77 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent TaO6 octahedra and a faceface with one CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 16–23°. There is three shorter (1.99 Å) and three longer (2.00 Å) Ta–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two equivalent Ta5+ atoms.},
doi = {10.17188/1267705},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}