Materials Data on CsUCuTe3 by Materials Project

Abstract

CsUCuTe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are six shorter (3.91 Å) and two longer (4.13 Å) Cs–Te bond lengths. U4+ is bonded to six Te2- atoms to form UTe6 octahedra that share corners with two equivalent UTe6 octahedra, edges with two equivalent UTe6 octahedra, and edges with four equivalent CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are two shorter (2.99 Å) and four longer (3.06 Å) U–Te bond lengths. Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with two equivalent CuTe4 tetrahedra and edges with four equivalent UTe6 octahedra. There are two shorter (2.60 Å) and two longer (2.68 Å) Cu–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two equivalent U4+, and one Cu1+ atom. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent U4+, and two equivalent Cu1+ atoms.