Materials Data on BaTh(PO4)2 by Materials Project

Abstract

BaTh(PO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with two equivalent ThO8 hexagonal bipyramids, corners with four equivalent PO4 tetrahedra, edges with two equivalent BaO12 cuboctahedra, edges with two equivalent ThO8 hexagonal bipyramids, edges with four equivalent PO4 tetrahedra, and faces with two equivalent ThO8 hexagonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.88–3.28 Å. Th4+ is bonded to eight O2- atoms to form distorted ThO8 hexagonal bipyramids that share corners with two equivalent BaO12 cuboctahedra, corners with four equivalent PO4 tetrahedra, edges with two equivalent BaO12 cuboctahedra, edges with two equivalent PO4 tetrahedra, and faces with two equivalent BaO12 cuboctahedra. There are a spread of Th–O bond distances ranging from 2.38–2.51 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BaO12 cuboctahedra, corners with two equivalent ThO8 hexagonal bipyramids, edges with two equivalent BaO12 cuboctahedra, and an edgeedge with one ThO8 hexagonal bipyramid. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Th4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Th4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Th4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Th4+, and one P5+ atom.