Materials Data on UP2H2CO13 by Materials Project

Abstract

(UCP2H2O8)2(UCP2H2O9)2(O2)9 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of six trioxidane molecules; one UCP2H2O8 ribbon oriented in the (0, 1, 0) direction; and one UCP2H2O9 ribbon oriented in the (0, 1, 0) direction. In the UCP2H2O8 ribbon, U is bonded to six O atoms to form distorted UO6 octahedra that share corners with four equivalent PCO3 tetrahedra. There are a spread of U–O bond distances ranging from 1.80–2.38 Å. C is bonded in a distorted tetrahedral geometry to two equivalent P and two H atoms. Both C–P bond lengths are 1.82 Å. Both C–H bond lengths are 1.10 Å. P is bonded to one C and three O atoms to form PCO3 tetrahedra that share corners with two equivalent UO6 octahedra and a cornercorner with one PCO3 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There is two shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C atom. In the second H site, H is bonded in a single-bond geometry to one C atom. There are five inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one U and one P atom. In the second O site, O is bonded in a single-bond geometry to one P atom. In the third O site, O is bonded in a single-bond geometry to one U atom. In the fourth O site, O is bonded in a single-bond geometry to one U atom. In the fifth O site, O is bonded in a 1-coordinate geometry to one U and one P atom. In the UCP2H2O9 ribbon, U is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of U–O bond distances ranging from 1.80–2.58 Å. C is bonded in a distorted tetrahedral geometry to two equivalent P and two H atoms. Both C–P bond lengths are 1.81 Å. Both C–H bond lengths are 1.10 Å. P is bonded to one C and three O atoms to form corner-sharing PCO3 tetrahedra. There is two shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C atom. In the second H site, H is bonded in a single-bond geometry to one C atom. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one U and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one U and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one U atom. In the sixth O site, O is bonded in a single-bond geometry to one P atom.