Materials Data on Ca2LaTaO6 by Materials Project
Ca2LaTaO6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–3.02 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–39°. There are a spread of Ca–O bond distances ranging from 2.29–2.35 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–3.02 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–39°. There are a spread of Ta–O bond distances ranging from 2.00–2.03 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+, one La3+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, two equivalent La3+, and one Ta5+ atom. In the third O2- site, O2- is bonded to two Ca2+, one La3+, and one Ta5+ atom to form distorted corner-sharing OCa2LaTa tetrahedra. In the fourth O2- site, O2- is bonded to two Ca2+, one La3+, and one Ta5+ atom to form distorted corner-sharing OCa2LaTa tetrahedra. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one La3+, and one Ta5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, two equivalent La3+, and one Ta5+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1654554
- Report Number(s):
- mp-1227477
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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