Materials Data on U2CuAs2(HO)24 by Materials Project

Abstract

U2CuAs2(HO2)8(H2O)8 crystallizes in the tetragonal P4/nnc space group. The structure is three-dimensional and consists of sixteen water molecules and one U2CuAs2(HO2)8 framework. In the U2CuAs2(HO2)8 framework, U6+ is bonded to six O2- atoms to form UO6 octahedra that share a cornercorner with one CuO6 octahedra and corners with four equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.82 Å) and four longer (2.31 Å) U–O bond lengths. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent UO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.94 Å) and two longer (2.51 Å) Cu–O bond lengths. As5+ is bonded to four equivalent O2- atoms to form AsO4 tetrahedra that share corners with four equivalent UO6 octahedra. The corner-sharing octahedral tilt angles are 45°. All As–O bond lengths are 1.72 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom.