Materials Data on Hf9B2W3 by Materials Project

Abstract

Hf9W3B2 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 three equivalent W and two B atoms. There are one shorter (2.92 Å) and two longer (3.02 Å) Hf–W bond lengths. There are one shorter (2.53 Å) and one longer (2.96 Å) Hf–B bond lengths. In the second Hf site, Hf is bonded in a 3-coordinate geometry to two equivalent W and one B atom. Both Hf–W bond lengths are 2.85 Å. The Hf–B bond length is 3.02 Å. W is bonded in a 12-coordinate geometry to eight Hf, two equivalent W, and two equivalent B atoms. Both W–W bond lengths are 2.72 Å. Both W–B bond lengths are 2.63 Å. There are two inequivalent B sites. In the first B site, B is bonded to six equivalent Hf and six equivalent W atoms to form face-sharing BHf6W6 cuboctahedra. In the second B site, B is bonded in a 6-coordinate geometry to nine Hf atoms.