Materials Data on Li7(Eu2Bi3)2 by Materials Project

Abstract

Eu4Li7Bi6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded to one Li, two equivalent Eu, and four Bi atoms to form distorted LiLiEu2Bi4 tetrahedra that share corners with two equivalent EuLiBi6 octahedra, corners with four LiLiEu2Bi4 tetrahedra, edges with three equivalent EuLiBi6 octahedra, edges with six LiLiEu2Bi4 tetrahedra, a faceface with one EuLiBi6 octahedra, and faces with three LiEu3Bi4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. The Li–Li bond length is 2.93 Å. Both Li–Eu bond lengths are 3.45 Å. There are a spread of Li–Bi bond distances ranging from 2.84–2.95 Å. In the second Li site, Li is bonded to three equivalent Eu and four Bi atoms to form distorted LiEu3Bi4 tetrahedra that share a cornercorner with one EuLiBi6 octahedra, corners with five LiLiEu2Bi4 tetrahedra, edges with two equivalent EuLiBi6 octahedra, edges with six LiLiEu2Bi4 tetrahedra, and faces with four LiLiEu2Bi4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are one shorter (3.44 Å) and two longer (3.46 Å) Li–Eu bond lengths. There are a spread of Li–Bi bond distances ranging from 2.87–2.91 Å. In the third Li site, Li is bonded to two equivalent Li, one Eu, and four Bi atoms to form distorted LiLi2EuBi4 tetrahedra that share corners with two equivalent EuLiBi6 octahedra, corners with four LiEu3Bi4 tetrahedra, edges with two equivalent EuLiBi6 octahedra, edges with six LiLiEu2Bi4 tetrahedra, faces with two equivalent EuLiBi6 octahedra, and faces with four LiLiEu2Bi4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–48°. Both Li–Li bond lengths are 2.93 Å. The Li–Eu bond length is 3.46 Å. There are a spread of Li–Bi bond distances ranging from 2.86–2.93 Å. In the fourth Li site, Li is bonded in a 12-coordinate geometry to six Li, two equivalent Eu, and six Bi atoms. Both Li–Eu bond lengths are 3.76 Å. There are two shorter (3.30 Å) and four longer (3.36 Å) Li–Bi bond lengths. There are two inequivalent Eu sites. In the first Eu site, Eu is bonded to one Li and six Bi atoms to form distorted EuLiBi6 octahedra that share a cornercorner with one EuLiBi6 octahedra, corners with five LiLiEu2Bi4 tetrahedra, edges with four equivalent EuLiBi6 octahedra, edges with seven LiLiEu2Bi4 tetrahedra, and faces with three LiLiEu2Bi4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Eu–Bi bond distances ranging from 3.34–3.41 Å. In the second Eu site, Eu is bonded in a 12-coordinate geometry to six Li and six Bi atoms. There are a spread of Eu–Bi bond distances ranging from 3.47–3.53 Å. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a 2-coordinate geometry to two Li, six Eu, and one Bi atom. The Bi–Bi bond length is 3.08 Å. In the second Bi site, Bi is bonded in a 6-coordinate geometry to seven Li and three Eu atoms. In the third Bi site, Bi is bonded in a 7-coordinate geometry to six Li and three equivalent Eu atoms.