Materials Data on U3Cu2Sb3 by Materials Project

Abstract

U3Cu2Sb3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded to six Sb atoms to form a mixture of distorted edge and corner-sharing USb6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.10 Å) and three longer (3.13 Å) U–Sb bond lengths. In the second U site, U is bonded in a 12-coordinate geometry to six equivalent Cu and six equivalent Sb atoms. All U–Cu bond lengths are 2.91 Å. All U–Sb bond lengths are 3.26 Å. Cu is bonded in a 10-coordinate geometry to three equivalent U and three equivalent Sb atoms. All Cu–Sb bond lengths are 2.62 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 9-coordinate geometry to six U and three equivalent Cu atoms. In the second Sb site, Sb is bonded to six equivalent U atoms to form edge-sharing SbU6 octahedra.