Materials Data on U2Ni(PO11)2 by Materials Project

Abstract

(UPO6)2NiO10 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two NiO10 clusters and two UPO6 sheets oriented in the (0, 1, 0) direction. In each NiO10 cluster, Ni is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Ni–O bond distances ranging from 1.80–2.26 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ni atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Ni and one O atom. The O–O bond length is 1.31 Å. In the third O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.27 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the fifth O site, O is bonded in a single-bond geometry to one Ni atom. In each UPO6 sheet, U is bonded to six O atoms to form UO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.28 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 33–38°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted 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 single-bond geometry to one U 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 bent 150 degrees geometry to one U and one P atom.