Materials Data on ZrU3Sb5 by Materials Project
U3ZrSb5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. U+3.67+ is bonded in a 9-coordinate geometry to nine Sb3- atoms. There are a spread of U–Sb bond distances ranging from 3.15–3.28 Å. Zr4+ is bonded to six equivalent Sb3- atoms to form face-sharing ZrSb6 octahedra. All Zr–Sb bond lengths are 2.95 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six equivalent U+3.67+ and two equivalent Sb3- atoms. Both Sb–Sb bond lengths are 3.10 Å. In the second Sb3- site, Sb3- is bonded to five equivalent U+3.67+ and two equivalent Zr4+ atoms to form a mixture of distorted face, edge, and corner-sharing SbZr2U5 pentagonal bipyramids.
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