Materials Data on HfCo3B2 by Materials Project

Abstract

HfCo3B2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to two equivalent Hf and twelve Co atoms to form distorted corner-sharing HfHf2Co12 cuboctahedra. Both Hf–Hf bond lengths are 2.99 Å. There are six shorter (2.73 Å) and six longer (2.85 Å) Hf–Co bond lengths. In the second Hf site, Hf is bonded in a 12-coordinate geometry to two Hf, twelve Co, and six equivalent B atoms. The Hf–Hf bond length is 3.09 Å. There are a spread of Hf–Co bond distances ranging from 2.73–3.01 Å. All Hf–B bond lengths are 2.62 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 4-coordinate geometry to four Hf and four equivalent B atoms. All Co–B bond lengths are 2.21 Å. In the second Co site, Co is bonded in a 4-coordinate geometry to four Hf and four equivalent B atoms. All Co–B bond lengths are 2.04 Å. B is bonded in a 9-coordinate geometry to two equivalent Hf, six Co, and one B atom. The B–B bond length is 2.04 Å.