Materials Data on ScU3Sb5 by Materials Project

U3ScSb5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. U4+ is bonded in a 9-coordinate geometry to nine Sb3- atoms. There are a spread of U–Sb bond distances ranging from 3.17–3.30 Å. Sc3+ is bonded to six equivalent Sb3- atoms to form face-sharing ScSb6 octahedra. All Sc–Sb bond lengths are 2.93 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six equivalent U4+ and two equivalent Sb3- atoms. Both Sb–Sb bond lengths are 3.11 Å. In the second Sb3- site, Sb3- is bonded to five equivalent U4+ and two equivalent Sc3+ atoms to form a mixture of distorted edge, face, and corner-sharing SbSc2U5 pentagonal bipyramids.