Materials Data on UVNO6 by Materials Project

(UVO6)2N2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four ammonia molecules and one UVO6 sheet oriented in the (1, 0, 0) direction. In the UVO6 sheet, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, 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 1.81–2.45 Å. V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, 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 1.62–1.94 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent U6+ and one V5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent U6+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one U6+ and two equivalent V5+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom.