Materials Data on SrLaMgTaO6 by Materials Project

Abstract

SrLaMgTaO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.12 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 19–29°. There are a spread of Mg–O bond distances ranging from 2.10–2.13 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.97 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 19–29°. There are a spread of Ta–O bond distances ranging from 1.98–2.02 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Mg2+, one La3+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Mg2+, one La3+, and one Ta5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, one Mg2+, two equivalent La3+, and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Mg2+, one La3+, and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Mg2+, one La3+, and one Ta5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Mg2+, two equivalent La3+, and one Ta5+ atom.