Materials Data on U2Ni2O11F12 by Materials Project

Abstract

(UNi(OF2)3)4(O2)5 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four O2 clusters and two UNi(OF2)3 ribbons oriented in the (0, 0, 1) direction. In each O2 cluster, there are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two O atoms. There is one shorter (1.23 Å) and one longer (2.04 Å) O–O bond length. In the second O site, O is bonded in a distorted linear geometry to two equivalent O atoms. In the third O site, O is bonded in a single-bond geometry to one O atom. In each UNi(OF2)3 ribbon, U is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of U–F bond distances ranging from 2.02–2.46 Å. Ni is bonded in a distorted trigonal bipyramidal geometry to three O and two F atoms. There are a spread of Ni–O bond distances ranging from 1.70–2.01 Å. There is one shorter (1.93 Å) and one longer (1.99 Å) Ni–F bond length. There are three inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Ni and one O atom. The O–O bond length is 1.29 Å. In the second O site, O is bonded in a 2-coordinate geometry to one Ni and one O atom. In the third O site, O is bonded in a single-bond geometry to one Ni atom. There are seven inequivalent F sites. In the first F site, F is bonded in a bent 120 degrees geometry to two equivalent U atoms. In the second F site, F is bonded in a single-bond geometry to one U atom. In the third F site, F is bonded in a bent 150 degrees geometry to one U and one Ni atom. In the fourth F site, F is bonded in a bent 150 degrees geometry to one U and one Ni atom. In the fifth F site, F is bonded in a bent 120 degrees geometry to two equivalent U atoms. In the sixth F site, F is bonded in a bent 120 degrees geometry to two equivalent U atoms. In the seventh F site, F is bonded in a bent 120 degrees geometry to two equivalent U atoms.