Materials Data on MgTlO3 by Materials Project

Abstract

MgTlO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to six equivalent O atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra and faces with eight equivalent TlO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 1.98 Å. Tl is bonded to twelve equivalent O atoms to form TlO12 cuboctahedra that share corners with twelve equivalent TlO12 cuboctahedra, faces with six equivalent TlO12 cuboctahedra, and faces with eight equivalent MgO6 octahedra. All Tl–O bond lengths are 2.81 Å. O is bonded in a linear geometry to two equivalent Mg and four equivalent Tl atoms.