Materials Data on Mg2TaTiO6 by Materials Project

Abstract

Mg2TiTaO6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.06–2.73 Å. In the second Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.09–2.72 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Ti–O bond distances ranging from 2.03–2.05 Å. Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of Ta–O bond distances ranging from 1.99–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Mg2+, one Ti4+, and one Ta4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Mg2+, one Ti4+, and one Ta4+ atom. In the third O2- site, O2- is bonded to two Mg2+ and two equivalent Ta4+ atoms to form distorted corner-sharing OMg2Ta2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Mg2+ and two equivalent Ti4+ atoms to form distorted corner-sharing OMg2Ti2 trigonal pyramids.