LiFe6Ge5 crystallizes in the trigonal R-3m space group. Li(1) is bonded in a 8-coordinate geometry to six equivalent Fe(1), one Ge(3), one Ge(4), three equivalent Ge(1), and three equivalent Ge(5) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent Li(1), four equivalent Fe(1), one Ge(1), one Ge(5), two equivalent Ge(2), and two equivalent Ge(3) atoms to form a mixture of distorted edge, face, and corner-sharing FeLi2Fe4Ge6 cuboctahedra. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one Ge(1), one Ge(5), and three equivalent Ge(4) atoms. There are five inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 9-coordinate geometry to three equivalent Li(1), three equivalent Fe(1), and three equivalent Fe(2) atoms. In the second Ge site, Ge(2) is bonded in a 6-coordinate geometry to six equivalent Fe(1) atoms. In the third Ge site, Ge(3) is bonded in a 8-coordinate geometry to one Li(1), six equivalent Fe(1), and one Ge(3) atom. In the fourth Ge site, Ge(4) is bonded in a 10-coordinate geometry to one Li(1) and nine equivalent Fe(2) atoms. In the fifth Ge site, Ge(5) is bonded in a 9-coordinate geometry to three equivalent Li(1), three equivalent Fe(1), and three equivalent Fe(2) atoms.
LiFe6Ge5 crystallizes in the trigonal R-3m space group. Li(1) is bonded in a 8-coordinate geometry to six equivalent Fe(1), one Ge(3), one Ge(4), three equivalent Ge(1), and three equivalent Ge(5) atoms. All Li(1)-Fe(1) bond lengths are 3.09 Å. The Li(1)-Ge(3) bond length is 2.53 Å. The Li(1)-Ge(4) bond length is 2.59 Å. All Li(1)-Ge(1) bond lengths are 2.91 Å. All Li(1)-Ge(5) bond lengths are 2.91 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent Li(1), four equivalent Fe(1), one Ge(1), one Ge(5), two equivalent Ge(2), and two equivalent Ge(3) atoms to form a mixture of distorted edge, face, and corner-sharing FeLi2Fe4Ge6 cuboctahedra. There are two shorter (2.51 Å) and two longer (2.52 Å) Fe(1)-Fe(1) bond lengths. The Fe(1)-Ge(1) bond length is 2.46 Å. The Fe(1)-Ge(5) bond length is 2.48 Å. Both Fe(1)-Ge(2) bond lengths are 2.47 Å. Both Fe(1)-Ge(3) bond lengths are 2.62 Å. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one Ge(1), one Ge(5), and three equivalent Ge(4) atoms. The Fe(2)-Ge(1) bond length is 2.49 Å. The Fe(2)-Ge(5) bond length is 2.51 Å. There is one shorter (2.51 Å) and two longer (2.54 Å) Fe(2)-Ge(4) bond lengths. There are five inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 9-coordinate geometry to three equivalent Li(1), three equivalent Fe(1), and three equivalent Fe(2) atoms. In the second Ge site, Ge(2) is bonded in a 6-coordinate geometry to six equivalent Fe(1) atoms. In the third Ge site, Ge(3) is bonded in a 8-coordinate geometry to one Li(1), six equivalent Fe(1), and one Ge(3) atom. The Ge(3)-Ge(3) bond length is 2.56 Å. In the fourth Ge site, Ge(4) is bonded in a 10-coordinate geometry to one Li(1) and nine equivalent Fe(2) atoms. In the fifth Ge site, Ge(5) is bonded in a 9-coordinate geometry to three equivalent Li(1), three equivalent Fe(1), and three equivalent Fe(2) atoms.