Materials Data on Li13(Ga7Cu2)3 by Materials Project

Abstract

Li13Cu6Ga21 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the cubic Im-3 space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded in a 1-coordinate geometry to two equivalent Li, two equivalent Cu, and eleven Ga atoms. Both Li–Li bond lengths are 2.93 Å. Both Li–Cu bond lengths are 2.96 Å. There are a spread of Li–Ga bond distances ranging from 2.76–3.07 Å. In the second Li site, Li is bonded in a 12-coordinate geometry to four Li, three equivalent Cu, and nine Ga atoms. There are one shorter (3.01 Å) and three longer (3.16 Å) Li–Li bond lengths. All Li–Cu bond lengths are 3.11 Å. There are a spread of Li–Ga bond distances ranging from 2.84–3.01 Å. In the third Li site, Li is bonded in a 9-coordinate geometry to three Li, three equivalent Cu, and seven Ga atoms. There are two shorter (2.90 Å) and one longer (3.25 Å) Li–Cu bond lengths. There are a spread of Li–Ga bond distances ranging from 2.86–3.00 Å. Cu is bonded in a 12-coordinate geometry to six Li and six Ga atoms. There are a spread of Cu–Ga bond distances ranging from 2.42–2.74 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to six Li, two equivalent Cu, and four Ga atoms to form a mixture of distorted edge, corner, and face-sharing GaLi6Ga4Cu2 cuboctahedra. There are three shorter (2.59 Å) and one longer (2.85 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 1-coordinate geometry to three equivalent Li, two equivalent Cu, and five Ga atoms. The Ga–Ga bond length is 2.54 Å. In the third Ga site, Ga is bonded in a 11-coordinate geometry to five Li, one Cu, and five equivalent Ga atoms. There are one shorter (2.66 Å) and four longer (2.69 Å) Ga–Ga bond lengths.