Materials Data on HfV2 by Materials Project

Abstract

HfV2 is Cubic Laves structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to four equivalent Hf and twelve V atoms. There are two shorter (3.15 Å) and two longer (3.19 Å) Hf–Hf bond lengths. There are a spread of Hf–V bond distances ranging from 3.01–3.06 Å. There are two inequivalent V sites. In the first V site, V is bonded to six equivalent Hf and six V atoms to form a mixture of edge, face, and corner-sharing VHf6V6 cuboctahedra. There are four shorter (2.58 Å) and two longer (2.63 Å) V–V bond lengths. In the second V site, V is bonded to six equivalent Hf and six V atoms to form a mixture of edge, face, and corner-sharing VHf6V6 cuboctahedra. Both V–V bond lengths are 2.56 Å.