Li(FeGe)6 crystallizes in the hexagonal P6/mmm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to twelve equivalent Fe(1), two equivalent Ge(4), and six equivalent Ge(2) atoms to form corner-sharing LiFe12Ge8 hexagonal bipyramids. In the second Li site, Li(2) is bonded to six equivalent Fe(1), six equivalent Fe(2), two equivalent Ge(1), and six equivalent Ge(3) atoms to form a mixture of distorted corner and face-sharing LiFe12Ge8 hexagonal bipyramids. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 12-coordinate geometry to one Li(1), one Li(2), two equivalent Fe(1), two equivalent Fe(2), one Ge(1), one Ge(4), two equivalent Ge(2), and two equivalent Ge(3) atoms. In the second Fe site, Fe(2) is bonded in a 12-coordinate geometry to two equivalent Li(2), four equivalent Fe(1), two equivalent Ge(1), two equivalent Ge(2), and two equivalent Ge(3) atoms. There are four inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 8-coordinate geometry to one Li(2), three equivalent Fe(1), three equivalent Fe(2), and one Ge(1) atom. In the second Ge site, Ge(2) is bonded in a 7-coordinate geometry to one Li(1), two equivalent Fe(2), and four equivalent Fe(1) atoms. In the third Ge site, Ge(3) is bonded in a 8-coordinate geometry to two equivalent Li(2), two equivalent Fe(2), and four equivalent Fe(1) atoms. In the fourth Ge site, Ge(4) is bonded in a 8-coordinate geometry to one Li(1), six equivalent Fe(1), and one Ge(4) atom.
Li(FeGe)6 crystallizes in the hexagonal P6/mmm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to twelve equivalent Fe(1), two equivalent Ge(4), and six equivalent Ge(2) atoms to form corner-sharing LiFe12Ge8 hexagonal bipyramids. All Li(1)-Fe(1) bond lengths are 3.24 Å. Both Li(1)-Ge(4) bond lengths are 2.78 Å. All Li(1)-Ge(2) bond lengths are 2.82 Å. In the second Li site, Li(2) is bonded to six equivalent Fe(1), six equivalent Fe(2), two equivalent Ge(1), and six equivalent Ge(3) atoms to form a mixture of distorted corner and face-sharing LiFe12Ge8 hexagonal bipyramids. All Li(2)-Fe(1) bond lengths are 3.21 Å. All Li(2)-Fe(2) bond lengths are 3.25 Å. Both Li(2)-Ge(1) bond lengths are 2.77 Å. All Li(2)-Ge(3) bond lengths are 2.86 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 12-coordinate geometry to one Li(1), one Li(2), two equivalent Fe(1), two equivalent Fe(2), one Ge(1), one Ge(4), two equivalent Ge(2), and two equivalent Ge(3) atoms. Both Fe(1)-Fe(1) bond lengths are 2.51 Å. Both Fe(1)-Fe(2) bond lengths are 2.51 Å. The Fe(1)-Ge(1) bond length is 2.62 Å. The Fe(1)-Ge(4) bond length is 2.61 Å. Both Fe(1)-Ge(2) bond lengths are 2.49 Å. Both Fe(1)-Ge(3) bond lengths are 2.49 Å. In the second Fe site, Fe(2) is bonded in a 12-coordinate geometry to two equivalent Li(2), four equivalent Fe(1), two equivalent Ge(1), two equivalent Ge(2), and two equivalent Ge(3) atoms. Both Fe(2)-Ge(1) bond lengths are 2.60 Å. Both Fe(2)-Ge(2) bond lengths are 2.50 Å. Both Fe(2)-Ge(3) bond lengths are 2.48 Å. There are four inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 8-coordinate geometry to one Li(2), three equivalent Fe(1), three equivalent Fe(2), and one Ge(1) atom. The Ge(1)-Ge(1) bond length is 2.56 Å. In the second Ge site, Ge(2) is bonded in a 7-coordinate geometry to one Li(1), two equivalent Fe(2), and four equivalent Fe(1) atoms. In the third Ge site, Ge(3) is bonded in a 8-coordinate geometry to two equivalent Li(2), two equivalent Fe(2), and four equivalent Fe(1) atoms. In the fourth Ge site, Ge(4) is bonded in a 8-coordinate geometry to one Li(1), six equivalent Fe(1), and one Ge(4) atom. The Ge(4)-Ge(4) bond length is 2.54 Å.