Materials Data on CaLaGaO4 by Materials Project
LaCaGaO4 is Spinel-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with four equivalent LaO6 octahedra, corners with two equivalent GaO4 tetrahedra, edges with two equivalent CaO6 octahedra, edges with two equivalent LaO6 octahedra, and edges with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Ca–O bond distances ranging from 2.36–2.44 Å. La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with four equivalent CaO6 octahedra, corners with four equivalent LaO6 octahedra, corners with four equivalent GaO4 tetrahedra, edges with two equivalent CaO6 octahedra, and an edgeedge with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of La–O bond distances ranging from 2.36–2.53 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent CaO6 octahedra, corners with four equivalent LaO6 octahedra, an edgeedge with one LaO6 octahedra, and edges with two equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Ga–O bond distances ranging from 1.83–1.91 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+, two equivalent La3+, and one Ga3+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+, two equivalent La3+, and one Ga3+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Ca2+, one La3+, and one Ga3+ atom. In the fourth O2- site, O2- is bonded to two equivalent Ca2+, one La3+, and one Ga3+ atom to form distorted corner-sharing OCa2LaGa tetrahedra.