Materials Data on CaLaAl3O7 by Materials Project

Abstract

LaCaAl3O7 crystallizes in the monoclinic P2_1 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 2.43–3.01 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.91 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 1.75–1.79 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 1.75–1.79 Å. In the third 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 1.76–1.78 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two Al3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+, one La3+, and one Al3+ atom to form distorted corner-sharing OCa2LaAl tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent La3+, and one Al3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one La3+, and two Al3+ atoms. 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 two equivalent Ca2+ and two Al3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two Al3+ atoms.