Materials Data on CaU2V2O17 by Materials Project

Abstract

(CaU2V2O16)2O2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional and consists of four water molecules and one CaU2V2O16 framework. In the CaU2V2O16 framework, Ca is bonded to six O atoms to form distorted CaO6 pentagonal pyramids that share corners with two equivalent UO7 pentagonal bipyramids and corners with two equivalent VO5 trigonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.34–2.59 Å. U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, a cornercorner with one CaO6 pentagonal pyramid, corners with two equivalent VO5 trigonal bipyramids, an edgeedge with one UO7 pentagonal bipyramid, and edges with two equivalent VO5 trigonal bipyramids. There are a spread of U–O bond distances ranging from 1.82–2.39 Å. V is bonded to five O atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, a cornercorner with one CaO6 pentagonal pyramid, edges with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.67–1.99 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to one U and two equivalent V atoms. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent U and one V 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 distorted trigonal non-coplanar geometry to two equivalent U and one V atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Ca and one V atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Ca and one U atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom.