Materials Data on Hf9BOs4 by Materials Project

Abstract

Hf9Os4B crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 1-coordinate geometry to four Os and one B atom. There are a spread of Hf–Os bond distances ranging from 2.93–2.99 Å. The Hf–B bond length is 2.54 Å. In the second Hf site, Hf is bonded in a 3-coordinate geometry to two equivalent Os and one B atom. Both Hf–Os bond lengths are 2.76 Å. The Hf–B bond length is 3.03 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded in a 12-coordinate geometry to eight Hf and four Os atoms. There are two shorter (2.71 Å) and two longer (2.86 Å) Os–Os bond lengths. In the second Os site, Os is bonded to six equivalent Hf and six equivalent Os atoms to form face-sharing OsHf6Os6 cuboctahedra. B is bonded in a 6-coordinate geometry to nine Hf atoms.