Materials Data on MgTi2Pb4WO12 by Materials Project

Abstract

MgTi2WPb4O12 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent WO6 octahedra, and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.07 Å) and two longer (2.09 Å) Mg–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one WO6 octahedra, corners with four equivalent TiO6 octahedra, and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ti–O bond distances ranging from 1.83–2.17 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent MgO6 octahedra, and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.94 Å) and two longer (1.98 Å) W–O bond length. Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with twelve equivalent PbO12 cuboctahedra, faces with six equivalent PbO12 cuboctahedra, faces with two equivalent MgO6 octahedra, faces with two equivalent WO6 octahedra, and faces with four equivalent TiO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.82–2.87 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ and four equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Mg2+, one W6+, and four equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Mg2+, one Ti4+, and four equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Ti4+, one W6+, and four equivalent Pb2+ atoms.