Materials Data on ThV4O12 by Materials Project
Th(VO3)4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.42 Å) Th–O bond lengths. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.68–1.80 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.68–1.80 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one V5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms.