Materials Data on CaLaAl3O7 by Materials Project
LaCaAl3O7 crystallizes in the orthorhombic Cmm2 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 2.43–2.95 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.87 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.78 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. All Al–O bond lengths are 1.77 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Al3+ atoms to form distorted OCa2Al2 tetrahedra that share corners with four OCaLa2Al tetrahedra and edges with two equivalent OCa2LaAl tetrahedra. In the second O2- site, O2- is bonded to two equivalent La3+ and two equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing OLa2Al2 tetrahedra. In the third O2- site, O2- is bonded to one Ca2+, two equivalent La3+, and one Al3+ atom to form distorted OCaLa2Al tetrahedra that share corners with six OCa2Al2 tetrahedra and edges with two OLa2Al2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Ca2+, one La3+, and one Al3+ atom to form a mixture of distorted edge and corner-sharing OCa2LaAl tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one La3+, and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one La3+, and two Al3+ atoms.
- 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:
- 1688936
- Report Number(s):
- mp-1227111
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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