Materials Data on ThNb4O12 by Materials Project

Abstract

ThNb4O12 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Th4+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Th–O bond distances ranging from 2.29–2.81 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 5–28°. There are a spread of Nb–O bond distances ranging from 1.93–2.11 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 5–28°. There are a spread of Nb–O bond distances ranging from 1.95–2.07 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Th4+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Th4+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Th4+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms.