Materials Data on U2V2NiO16 by Materials Project

Abstract

U2V2NiO16 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one NiO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 14°. There are a spread of U–O bond distances ranging from 1.81–2.36 Å. V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.62–1.94 Å. Ni is bonded to six O atoms to form NiO6 octahedra that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.76–2.10 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent U and one V atom. In the second O site, O is bonded in a single-bond geometry to one Ni atom. In the third O site, O is bonded in a single-bond geometry to one Ni atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent U and one V atom. In the fifth O site, O is bonded in a single-bond geometry to one Ni atom. In the sixth O site, O is bonded in a linear geometry to one U and one Ni atom. In the seventh O site, O is bonded in a single-bond geometry to one Ni atom. In the eighth O site, O is bonded in a distorted T-shaped geometry to one U and two equivalent V atoms. In the ninth O site, O is bonded in a single-bond geometry to one U atom. In the tenth O site, O is bonded in a single-bond geometry to one V atom.