Materials Data on V3Bi2 by Materials Project

Abstract

V3Bi2 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. there are five inequivalent V sites. In the first V site, V is bonded in a 9-coordinate geometry to four V and five Bi atoms. There are two shorter (2.47 Å) and two longer (2.66 Å) V–V bond lengths. There are a spread of V–Bi bond distances ranging from 2.84–3.00 Å. In the second V site, V is bonded in a 9-coordinate geometry to four V and five Bi atoms. There are two shorter (2.51 Å) and two longer (2.68 Å) V–V bond lengths. There are a spread of V–Bi bond distances ranging from 2.85–3.01 Å. In the third V site, V is bonded to six Bi atoms to form VBi6 octahedra that share corners with six VV8Bi4 cuboctahedra and edges with two equivalent VBi6 octahedra. There are two shorter (2.75 Å) and four longer (3.03 Å) V–Bi bond lengths. In the fourth V site, V is bonded to eight equivalent V and four equivalent Bi atoms to form VV8Bi4 cuboctahedra that share corners with four equivalent VBi6 octahedra and faces with two equivalent VV8Bi4 cuboctahedra. The corner-sharing octahedral tilt angles are 51°. All V–Bi bond lengths are 2.85 Å. In the fifth V site, V is bonded to eight equivalent V and four equivalent Bi atoms to form VV8Bi4 cuboctahedra that share corners with eight equivalent VBi6 octahedra and faces with two equivalent VV8Bi4 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. All V–Bi bond lengths are 3.03 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 7-coordinate geometry to seven V atoms. In the second Bi site, Bi is bonded in a 8-coordinate geometry to eight V atoms.