Li23Sr6 crystallizes in the cubic Fm-3m space group. There are four inequivalent Li sites. In the first Li site, Li(4) is bonded in a distorted q6 geometry to three equivalent Li(2), three equivalent Li(3), three equivalent Li(4), and three equivalent Sr(1) atoms. In the second Li site, Li(1) is bonded in a body-centered cubic geometry to eight equivalent Li(3) atoms. In the third Li site, Li(2) is bonded to four equivalent Li(3), four equivalent Li(4), and four equivalent Sr(1) atoms to form a mixture of face and corner-sharing LiSr4Li8 cuboctahedra. In the fourth Li site, Li(3) is bonded in a 10-coordinate geometry to one Li(1), three equivalent Li(2), three equivalent Li(4), and three equivalent Sr(1) atoms. Sr(1) is bonded in a 16-coordinate geometry to four equivalent Li(2), four equivalent Li(3), four equivalent Li(4), and four equivalent Sr(1) atoms.
Li23Sr6 crystallizes in the cubic Fm-3m space group. There are four inequivalent Li sites. In the first Li site, Li(4) is bonded in a distorted q6 geometry to three equivalent Li(2), three equivalent Li(3), three equivalent Li(4), and three equivalent Sr(1) atoms. All Li(4)-Li(2) bond lengths are 3.04 Å. All Li(4)-Li(3) bond lengths are 3.20 Å. All Li(4)-Li(4) bond lengths are 3.03 Å. All Li(4)-Sr(1) bond lengths are 3.76 Å. In the second Li site, Li(1) is bonded in a body-centered cubic geometry to eight equivalent Li(3) atoms. All Li(1)-Li(3) bond lengths are 3.13 Å. In the third Li site, Li(2) is bonded to four equivalent Li(3), four equivalent Li(4), and four equivalent Sr(1) atoms to form a mixture of face and corner-sharing LiSr4Li8 cuboctahedra. All Li(2)-Li(3) bond lengths are 3.24 Å. All Li(2)-Sr(1) bond lengths are 3.77 Å. In the fourth Li site, Li(3) is bonded in a 10-coordinate geometry to one Li(1), three equivalent Li(2), three equivalent Li(4), and three equivalent Sr(1) atoms. All Li(3)-Sr(1) bond lengths are 3.62 Å. Sr(1) is bonded in a 16-coordinate geometry to four equivalent Li(2), four equivalent Li(3), four equivalent Li(4), and four equivalent Sr(1) atoms. All Sr(1)-Sr(1) bond lengths are 4.33 Å.