Materials Data on Ba3(LiBi)4 by Materials Project

Abstract

Ba3(LiBi)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Li is bonded to three equivalent Ba and four Bi atoms to form distorted LiBa3Bi4 tetrahedra that share a cornercorner with one BaBi6 octahedra, corners with five equivalent LiBa3Bi4 tetrahedra, edges with two equivalent BaBi6 octahedra, edges with six equivalent LiBa3Bi4 tetrahedra, and faces with four equivalent LiBa3Bi4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. All Li–Ba bond lengths are 3.60 Å. There are a spread of Li–Bi bond distances ranging from 3.05–3.08 Å. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 6-coordinate geometry to six equivalent Li and six Bi atoms. There are two shorter (3.67 Å) and four longer (3.72 Å) Ba–Bi bond lengths. In the second Ba site, Ba is bonded to six Bi atoms to form BaBi6 octahedra that share corners with four equivalent LiBa3Bi4 tetrahedra, edges with two equivalent BaBi6 octahedra, and edges with eight equivalent LiBa3Bi4 tetrahedra. There are four shorter (3.53 Å) and two longer (3.60 Å) Ba–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 6-coordinate geometry to six equivalent Li and three Ba atoms. In the second Bi site, Bi is bonded in a 2-coordinate geometry to two equivalent Li, six Ba, and one Bi atom. The Bi–Bi bond length is 3.03 Å.