Materials Data on UPClO6 by Materials Project

Abstract

UPO6Cl crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. U is bonded to six O and one Cl atom to form distorted UClO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.92–2.25 Å. The U–Cl bond length is 3.11 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent UClO6 octahedra. The corner-sharing octahedra tilt angles range from 14–36°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one U and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one U and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one U and one P atom. In the fourth O site, O is bonded in a distorted linear 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 U atom. Cl is bonded in a single-bond geometry to one U atom.