Materials Data on ThUP4H4(CO8)2 by Materials Project

Abstract

UThP4H4(CO8)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. U4+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four PCO3 tetrahedra. There are a spread of U–O bond distances ranging from 1.82–2.32 Å. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.32–2.64 Å. C is bonded in a distorted tetrahedral geometry to two P5+ and two H1+ atoms. There is one shorter (1.81 Å) and one longer (1.82 Å) C–P bond length. Both C–H bond lengths are 1.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one C and three O2- atoms to form PCO3 tetrahedra that share a cornercorner with one UO6 octahedra and a cornercorner with one PCO3 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to one C and three O2- atoms to form PCO3 tetrahedra that share a cornercorner with one UO6 octahedra and a cornercorner with one PCO3 tetrahedra. The corner-sharing octahedral tilt angles are 15°. There is two shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one U4+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Th4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Th4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one U4+ and one P5+ atom.