Materials Data on Hf3TiV8 by Materials Project

Abstract

Hf3TiV8 is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to four Hf and twelve V atoms. There are three shorter (3.16 Å) and one longer (3.19 Å) Hf–Hf bond lengths. There are a spread of Hf–V bond distances ranging from 3.01–3.07 Å. In the second Hf site, Hf is bonded in a 12-coordinate geometry to three equivalent Hf, one Ti, and twelve V atoms. The Hf–Ti bond length is 3.13 Å. There are nine shorter (3.01 Å) and three longer (3.10 Å) Hf–V bond lengths. In the third Hf site, Hf is bonded in a 12-coordinate geometry to one Hf, three equivalent Ti, and twelve V atoms. All Hf–Ti bond lengths are 3.13 Å. There are three shorter (2.95 Å) and nine longer (3.01 Å) Hf–V bond lengths. Ti is bonded in a 7-coordinate geometry to four Hf and twelve V atoms. There are three shorter (2.97 Å) and nine longer (3.00 Å) Ti–V bond lengths. There are four inequivalent V sites. In the first V site, V is bonded to four Hf, two equivalent Ti, and six V atoms to form a mixture of face, edge, and corner-sharing VHf4Ti2V6 cuboctahedra. There are a spread of V–V bond distances ranging from 2.54–2.59 Å. In the second V site, V is bonded to five Hf, one Ti, and six V atoms to form a mixture of face, edge, and corner-sharing VHf5TiV6 cuboctahedra. There are a spread of V–V bond distances ranging from 2.56–2.63 Å. In the third V site, V is bonded to three equivalent Hf, three equivalent Ti, and six V atoms to form VHf3Ti3V6 cuboctahedra that share corners with eighteen VHf4Ti2V6 cuboctahedra, edges with six equivalent VHf3Ti3V6 cuboctahedra, and faces with eighteen VHf4Ti2V6 cuboctahedra. In the fourth V site, V is bonded to six Hf and six V atoms to form VHf6V6 cuboctahedra that share corners with eighteen VHf4Ti2V6 cuboctahedra, edges with six equivalent VHf6V6 cuboctahedra, and faces with eighteen VHf4Ti2V6 cuboctahedra.