Materials Data on CaLaMgTaO6 by Materials Project
Abstract
CaLaMgTaO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc 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 2.36–2.78 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 28–31°. There are a spread of Mg–O bond distances ranging from 2.08–2.17 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.79 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 28–31°. 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 to one Ca2+, one Mg2+, one La3+, and one Ta5+ atom to form distorted corner-sharing OCaLaMgTa tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one Mg2+, one La3+, and one Ta5+ atom. In the third O2-more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-684801
- 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; CaLaMgTaO6; Ca-La-Mg-O-Ta
- OSTI Identifier:
- 1284004
- DOI:
- https://doi.org/10.17188/1284004
Citation Formats
The Materials Project. Materials Data on CaLaMgTaO6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1284004.
The Materials Project. Materials Data on CaLaMgTaO6 by Materials Project. United States. doi:https://doi.org/10.17188/1284004
The Materials Project. 2020.
"Materials Data on CaLaMgTaO6 by Materials Project". United States. doi:https://doi.org/10.17188/1284004. https://www.osti.gov/servlets/purl/1284004. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1284004,
title = {Materials Data on CaLaMgTaO6 by Materials Project},
author = {The Materials Project},
abstractNote = {CaLaMgTaO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc 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 2.36–2.78 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 28–31°. There are a spread of Mg–O bond distances ranging from 2.08–2.17 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.79 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 28–31°. 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 to one Ca2+, one Mg2+, one La3+, and one Ta5+ atom to form distorted corner-sharing OCaLaMgTa tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one Mg2+, one La3+, and one Ta5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one Mg2+, one La3+, and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, one Mg2+, two equivalent La3+, and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, one Mg2+, two equivalent La3+, and one Ta5+ atom. In the sixth O2- site, O2- is bonded to one Ca2+, one Mg2+, one La3+, and one Ta5+ atom to form distorted corner-sharing OCaLaMgTa tetrahedra.},
doi = {10.17188/1284004},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri May 01 00:00:00 EDT 2020},
month = {Fri May 01 00:00:00 EDT 2020}
}