Materials Data on UCu(Mo2O9)6 by Materials Project

Abstract

U(Mo2O7)6CuO12 is Modderite-like structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three CuO12 clusters and three U(Mo2O7)6 clusters. In each CuO12 cluster, Cu is bonded in an octahedral geometry to six equivalent O atoms. All Cu–O bond lengths are 2.19 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.22 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Cu and one O atom. In each U(Mo2O7)6 cluster, U is bonded in a cuboctahedral geometry to twelve O atoms. There are six shorter (2.43 Å) and six longer (2.46 Å) U–O bond lengths. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.38 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.34 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to one U and three Mo atoms. In the second O site, O is bonded in a single-bond geometry to one Mo atom. In the third O site, O is bonded in a single-bond geometry to one Mo atom. In the fourth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifth O site, O is bonded in a single-bond geometry to one Mo atom. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to one U and three Mo atoms. In the seventh O site, O is bonded in a water-like geometry to two Mo atoms.