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- 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.