Materials Data on LiEu2Ga7 by Materials Project

Abstract

LiEu2Ga7 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Li is bonded to four equivalent Eu and eight Ga atoms to form distorted LiEu4Ga8 tetrahedra that share corners with twelve GaEu4Ga8 cuboctahedra, corners with four equivalent LiEu4Ga8 tetrahedra, edges with two equivalent GaEu4Ga8 cuboctahedra, faces with four equivalent GaLi4Eu4Ga4 cuboctahedra, and faces with four equivalent LiEu4Ga8 tetrahedra. All Li–Eu bond lengths are 3.53 Å. There are four shorter (2.60 Å) and four longer (3.04 Å) Li–Ga bond lengths. Eu is bonded in a 8-coordinate geometry to two equivalent Li and fourteen Ga atoms. There are a spread of Eu–Ga bond distances ranging from 3.26–3.53 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Li, four equivalent Eu, and three Ga atoms. There are one shorter (2.51 Å) and two longer (2.60 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Eu and five Ga atoms. All Ga–Ga bond lengths are 2.65 Å. In the third Ga site, Ga is bonded to four equivalent Eu and eight Ga atoms to form distorted GaEu4Ga8 cuboctahedra that share corners with eight GaLi4Eu4Ga4 cuboctahedra, corners with eight equivalent LiEu4Ga8 tetrahedra, edges with two equivalent GaLi4Eu4Ga4 cuboctahedra, and faces with eight GaEu4Ga8 cuboctahedra. All Ga–Ga bond lengths are 3.04 Å. In the fourth Ga site, Ga is bonded to four equivalent Li, four equivalent Eu, and four equivalent Ga atoms to form GaLi4Eu4Ga4 cuboctahedra that share corners with sixteen GaLi4Eu4Ga4 cuboctahedra, edges with two equivalent GaEu4Ga8 cuboctahedra, faces with four equivalent GaLi4Eu4Ga4 cuboctahedra, and faces with four equivalent LiEu4Ga8 tetrahedra. In the fifth Ga site, Ga is bonded to four equivalent Eu and eight Ga atoms to form distorted GaEu4Ga8 cuboctahedra that share corners with twelve GaLi4Eu4Ga4 cuboctahedra, corners with four equivalent LiEu4Ga8 tetrahedra, edges with two equivalent LiEu4Ga8 tetrahedra, and faces with eight GaEu4Ga8 cuboctahedra.