Materials Data on MgTiNb2(PbO3)4 by Materials Project

Abstract

MgTiNb2(PbO3)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–20°. There are a spread of Mg–O bond distances ranging from 2.05–2.19 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Ti–O bond distances ranging from 1.83–2.25 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Nb–O bond distances ranging from 1.96–2.07 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent MgO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–20°. There are a spread of Nb–O bond distances ranging from 1.90–2.31 Å. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–3.18 Å. In the second Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–3.21 Å. In the third Pb2+ site, Pb2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–3.17 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–3.21 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Nb5+, and three Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Nb5+, and three Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Nb5+, and three Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Nb5+, and three Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Nb5+, and four Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Nb5+, and four Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Nb5+, and four Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Ti4+, one Nb5+, and four Pb2+ atoms.