Materials Data on Hf9V4S by Materials Project

Abstract

Hf9V4S 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 distorted single-bond geometry to four V and one S atom. There are a spread of Hf–V bond distances ranging from 2.86–3.03 Å. The Hf–S bond length is 2.64 Å. In the second Hf site, Hf is bonded in a distorted T-shaped geometry to two equivalent V and one S atom. Both Hf–V bond lengths are 2.92 Å. The Hf–S bond length is 3.13 Å. There are two inequivalent V sites. In the first V site, V is bonded to six equivalent Hf and six equivalent V atoms to form face-sharing VHf6V6 cuboctahedra. All V–V bond lengths are 2.64 Å. In the second V site, V is bonded to eight Hf and four V atoms to form distorted VHf8V4 cuboctahedra that share corners with four equivalent VHf8V4 cuboctahedra and faces with eight VHf6V6 cuboctahedra. Both V–V bond lengths are 2.75 Å. S is bonded in a 6-coordinate geometry to nine Hf atoms.