Materials Data on ThV2TeO12 by Materials Project
ThV2TeO12 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Th is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Th–O bond distances ranging from 2.31–2.63 Å. There are two inequivalent V sites. In the first V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.64–2.08 Å. In the second V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of V–O bond distances ranging from 1.69–1.79 Å. Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent VO4 tetrahedra. There are a spread of Te–O bond distances ranging from 1.89–1.98 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one V atom. In the second O site, O is bonded in a distorted water-like geometry to one Th, one V, and one Te atom. In the third O site, O is bonded in a bent 120 degrees geometry to one V and one Te atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Th and one V atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one V atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Th and one Te atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Th, one V, and one Te atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one V atom. In the ninth O site, O is bonded in a single-bond geometry to one Th atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Th, one V, and one Te atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one V and one Te atom. In the twelfth O site, O is bonded in a single-bond geometry to one Th atom.