LiGeTe2 crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one Te(3), one Te(4), one Te(6), and two equivalent Te(1) atoms to form distorted LiTe5 square pyramids that share  a cornercorner with one Li(3)Te6 octahedra, corners with four equivalent Li(2)Te6 octahedra,  a cornercorner with one Ge(2)GeTe3 tetrahedra,  a cornercorner with one Ge(3)GeTe3 tetrahedra, corners with two equivalent Ge(1)GeTe3 tetrahedra,  an edgeedge with one Li(2)Te6 octahedra,  an edgeedge with one Li(3)Te6 octahedra,  an edgeedge with one Li(4)Te6 octahedra,  an edgeedge with one Li(1)Te5 square pyramid, and  an edgeedge with one Ge(3)GeTe3 tetrahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the second Li site, Li(2) is bonded to one Te(1), one Te(3), one Te(5), one Te(6), and two equivalent Te(4) atoms to form LiTe6 octahedra that share corners with two equivalent Li(4)Te6 octahedra, corners with four equivalent Li(1)Te5 square pyramids, corners with two equivalent Ge(1)GeTe3 tetrahedra, corners with two equivalent Ge(2)GeTe3 tetrahedra, corners with two equivalent Ge(3)GeTe3 tetrahedra,  an edgeedge with one Li(2)Te6 octahedra,  an edgeedge with one Li(3)Te6 octahedra,  an edgeedge with one Li(4)Te6 octahedra,  an edgeedge with one Li(1)Te5 square pyramid, and  an edgeedge with one Ge(1)GeTe3 tetrahedra. The corner-sharing octahedral tilt angles range from 4-9°. In the third Li site, Li(3) is bonded to two equivalent Te(1), two equivalent Te(2), and two equivalent Te(6) atoms to form LiTe6 octahedra that share corners with two equivalent Li(4)Te6 octahedra, corners with two equivalent Li(1)Te5 square pyramids, corners with four equivalent Ge(2)GeTe3 tetrahedra, corners with four equivalent Ge(3)GeTe3 tetrahedra, edges with two equivalent Li(2)Te6 octahedra, and edges with two equivalent Li(1)Te5 square pyramids. The corner-sharing octahedral tilt angles are 6°. In the fourth Li site, Li(4) is bonded to two equivalent Te(4), two equivalent Te(5), and two equivalent Te(6) atoms to form LiTe6 octahedra that share corners with two equivalent Li(3)Te6 octahedra, corners with four equivalent Li(2)Te6 octahedra, edges with two equivalent Li(2)Te6 octahedra, edges with two equivalent Li(1)Te5 square pyramids, edges with two equivalent Ge(1)GeTe3 tetrahedra, and edges with two equivalent Ge(2)GeTe3 tetrahedra. The corner-sharing octahedral tilt angles range from 4-9°. There are three inequivalent Ge sites. In the first Ge site, Ge(1) is bonded to one Ge(1), one Te(3), one Te(4), and one Te(5) atom to form GeGeTe3 tetrahedra that share corners with two equivalent Li(2)Te6 octahedra,  a cornercorner with one Te(4)Li4Ge square pyramid, corners with two equivalent Li(1)Te5 square pyramids,  a cornercorner with one Ge(2)GeTe3 tetrahedra,  a cornercorner with one Ge(3)GeTe3 tetrahedra,  an edgeedge with one Li(2)Te6 octahedra, and  an edgeedge with one Li(4)Te6 octahedra. The corner-sharing octahedral tilt angles range from 82-84°. In the second Ge site, Ge(2) is bonded to one Ge(3), one Te(2), one Te(5), and one Te(6) atom to form GeGeTe3 tetrahedra that share corners with two equivalent Li(2)Te6 octahedra, corners with two equivalent Li(3)Te6 octahedra,  a cornercorner with one Li(1)Te5 square pyramid,  a cornercorner with one Te(1)Li4Ge square pyramid,  a cornercorner with one Ge(1)GeTe3 tetrahedra,  a cornercorner with one Ge(3)GeTe3 tetrahedra, and  an edgeedge with one Li(4)Te6 octahedra. The corner-sharing octahedral tilt angles range from 75-83°. In the third Ge site, Ge(3) is bonded to one Ge(2), one Te(1), one Te(2), and one Te(3) atom to form GeGeTe3 tetrahedra that share corners with two equivalent Li(2)Te6 octahedra, corners with two equivalent Li(3)Te6 octahedra,  a cornercorner with one Li(1)Te5 square pyramid,  a cornercorner with one Te(6)Li4Ge square pyramid,  a cornercorner with one Ge(1)GeTe3 tetrahedra,  a cornercorner with one Ge(2)GeTe3 tetrahedra, and  an edgeedge with one Li(1)Te5 square pyramid. The corner-sharing octahedral tilt angles range from 74-84°. There are six inequivalent Te sites. In the first Te site, Te(1) is bonded to one Li(2), one Li(3), two equivalent Li(1), and one Ge(3) atom to form TeLi4Ge square pyramids that share  a cornercorner with one Te(1)Li4Ge square pyramid,  a cornercorner with one Te(6)Li4Ge square pyramid, corners with two equivalent Te(4)Li4Ge square pyramids,  a cornercorner with one Ge(2)GeTe3 tetrahedra,  an edgeedge with one Te(1)Li4Ge square pyramid,  an edgeedge with one Te(4)Li4Ge square pyramid, and edges with two equivalent Te(6)Li4Ge square pyramids. In the second Te site, Te(2) is bonded in a 3-coordinate geometry to one Li(3), one Ge(2), and one Ge(3) atom. In the third Te site, Te(3) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one Ge(1), and one Ge(3) atom. In the fourth Te site, Te(4) is bonded to one Li(1), one Li(4), two equivalent Li(2), and one Ge(1) atom to form TeLi4Ge square pyramids that share  a cornercorner with one Te(4)Li4Ge square pyramid,  a cornercorner with one Te(6)Li4Ge square pyramid, corners with two equivalent Te(1)Li4Ge square pyramids,  a cornercorner with one Ge(1)GeTe3 tetrahedra,  an edgeedge with one Te(1)Li4Ge square pyramid,  an edgeedge with one Te(4)Li4Ge square pyramid, and edges with two equivalent Te(6)Li4Ge square pyramids. In the fifth Te site, Te(5) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(4), one Ge(1), and one Ge(2) atom. In the sixth Te site, Te(6) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), and one Ge(2) atom to form TeLi4Ge square pyramids that share  a cornercorner with one Te(1)Li4Ge square pyramid,  a cornercorner with one Te(4)Li4Ge square pyramid, corners with two equivalent Te(6)Li4Ge square pyramids,  a cornercorner with one Ge(3)GeTe3 tetrahedra, edges with two equivalent Te(1)Li4Ge square pyramids, and edges with two equivalent Te(4)Li4Ge square pyramids.
LiGeTe2 crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one Te(3), one Te(4), one Te(6), and two equivalent Te(1) atoms to form distorted LiTe5 square pyramids that share  a cornercorner with one Li(3)Te6 octahedra, corners with four equivalent Li(2)Te6 octahedra,  a cornercorner with one Ge(2)GeTe3 tetrahedra,  a cornercorner with one Ge(3)GeTe3 tetrahedra, corners with two equivalent Ge(1)GeTe3 tetrahedra,  an edgeedge with one Li(2)Te6 octahedra,  an edgeedge with one Li(3)Te6 octahedra,  an edgeedge with one Li(4)Te6 octahedra,  an edgeedge with one Li(1)Te5 square pyramid, and  an edgeedge with one Ge(3)GeTe3 tetrahedra. The corner-sharing octahedral tilt angles range from 0-10°. The Li(1)-Te(3) bond length is 3.14 Å. The Li(1)-Te(4) bond length is 2.95 Å. The Li(1)-Te(6) bond length is 3.02 Å. There is one shorter (3.09 Å) and one longer (3.13 Å) Li(1)-Te(1) bond length. In the second Li site, Li(2) is bonded to one Te(1), one Te(3), one Te(5), one Te(6), and two equivalent Te(4) atoms to form LiTe6 octahedra that share corners with two equivalent Li(4)Te6 octahedra, corners with four equivalent Li(1)Te5 square pyramids, corners with two equivalent Ge(1)GeTe3 tetrahedra, corners with two equivalent Ge(2)GeTe3 tetrahedra, corners with two equivalent Ge(3)GeTe3 tetrahedra,  an edgeedge with one Li(2)Te6 octahedra,  an edgeedge with one Li(3)Te6 octahedra,  an edgeedge with one Li(4)Te6 octahedra,  an edgeedge with one Li(1)Te5 square pyramid, and  an edgeedge with one Ge(1)GeTe3 tetrahedra. The corner-sharing octahedral tilt angles range from 4-9°. The Li(2)-Te(1) bond length is 2.98 Å. The Li(2)-Te(3) bond length is 3.11 Å. The Li(2)-Te(5) bond length is 3.06 Å. The Li(2)-Te(6) bond length is 3.08 Å. There is one shorter (3.10 Å) and one longer (3.15 Å) Li(2)-Te(4) bond length. In the third Li site, Li(3) is bonded to two equivalent Te(1), two equivalent Te(2), and two equivalent Te(6) atoms to form LiTe6 octahedra that share corners with two equivalent Li(4)Te6 octahedra, corners with two equivalent Li(1)Te5 square pyramids, corners with four equivalent Ge(2)GeTe3 tetrahedra, corners with four equivalent Ge(3)GeTe3 tetrahedra, edges with two equivalent Li(2)Te6 octahedra, and edges with two equivalent Li(1)Te5 square pyramids. The corner-sharing octahedral tilt angles are 6°. Both Li(3)-Te(1) bond lengths are 3.05 Å. Both Li(3)-Te(2) bond lengths are 3.25 Å. Both Li(3)-Te(6) bond lengths are 3.06 Å. In the fourth Li site, Li(4) is bonded to two equivalent Te(4), two equivalent Te(5), and two equivalent Te(6) atoms to form LiTe6 octahedra that share corners with two equivalent Li(3)Te6 octahedra, corners with four equivalent Li(2)Te6 octahedra, edges with two equivalent Li(2)Te6 octahedra, edges with two equivalent Li(1)Te5 square pyramids, edges with two equivalent Ge(1)GeTe3 tetrahedra, and edges with two equivalent Ge(2)GeTe3 tetrahedra. The corner-sharing octahedral tilt angles range from 4-9°. Both Li(4)-Te(4) bond lengths are 3.09 Å. Both Li(4)-Te(5) bond lengths are 3.11 Å. Both Li(4)-Te(6) bond lengths are 3.04 Å. There are three inequivalent Ge sites. In the first Ge site, Ge(1) is bonded to one Ge(1), one Te(3), one Te(4), and one Te(5) atom to form GeGeTe3 tetrahedra that share corners with two equivalent Li(2)Te6 octahedra,  a cornercorner with one Te(4)Li4Ge square pyramid, corners with two equivalent Li(1)Te5 square pyramids,  a cornercorner with one Ge(2)GeTe3 tetrahedra,  a cornercorner with one Ge(3)GeTe3 tetrahedra,  an edgeedge with one Li(2)Te6 octahedra, and  an edgeedge with one Li(4)Te6 octahedra. The corner-sharing octahedral tilt angles range from 82-84°. The Ge(1)-Ge(1) bond length is 2.48 Å. The Ge(1)-Te(3) bond length is 2.68 Å. The Ge(1)-Te(4) bond length is 2.56 Å. The Ge(1)-Te(5) bond length is 2.66 Å. In the second Ge site, Ge(2) is bonded to one Ge(3), one Te(2), one Te(5), and one Te(6) atom to form GeGeTe3 tetrahedra that share corners with two equivalent Li(2)Te6 octahedra, corners with two equivalent Li(3)Te6 octahedra,  a cornercorner with one Li(1)Te5 square pyramid,  a cornercorner with one Te(1)Li4Ge square pyramid,  a cornercorner with one Ge(1)GeTe3 tetrahedra,  a cornercorner with one Ge(3)GeTe3 tetrahedra, and  an edgeedge with one Li(4)Te6 octahedra. The corner-sharing octahedral tilt angles range from 75-83°. The Ge(2)-Ge(3) bond length is 2.47 Å. The Ge(2)-Te(2) bond length is 2.65 Å. The Ge(2)-Te(5) bond length is 2.65 Å. The Ge(2)-Te(6) bond length is 2.56 Å. In the third Ge site, Ge(3) is bonded to one Ge(2), one Te(1), one Te(2), and one Te(3) atom to form GeGeTe3 tetrahedra that share corners with two equivalent Li(2)Te6 octahedra, corners with two equivalent Li(3)Te6 octahedra,  a cornercorner with one Li(1)Te5 square pyramid,  a cornercorner with one Te(6)Li4Ge square pyramid,  a cornercorner with one Ge(1)GeTe3 tetrahedra,  a cornercorner with one Ge(2)GeTe3 tetrahedra, and  an edgeedge with one Li(1)Te5 square pyramid. The corner-sharing octahedral tilt angles range from 74-84°. The Ge(3)-Te(1) bond length is 2.55 Å. The Ge(3)-Te(2) bond length is 2.66 Å. The Ge(3)-Te(3) bond length is 2.66 Å. There are six inequivalent Te sites. In the first Te site, Te(1) is bonded to one Li(2), one Li(3), two equivalent Li(1), and one Ge(3) atom to form TeLi4Ge square pyramids that share  a cornercorner with one Te(1)Li4Ge square pyramid,  a cornercorner with one Te(6)Li4Ge square pyramid, corners with two equivalent Te(4)Li4Ge square pyramids,  a cornercorner with one Ge(2)GeTe3 tetrahedra,  an edgeedge with one Te(1)Li4Ge square pyramid,  an edgeedge with one Te(4)Li4Ge square pyramid, and edges with two equivalent Te(6)Li4Ge square pyramids. In the second Te site, Te(2) is bonded in a 3-coordinate geometry to one Li(3), one Ge(2), and one Ge(3) atom. In the third Te site, Te(3) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one Ge(1), and one Ge(3) atom. In the fourth Te site, Te(4) is bonded to one Li(1), one Li(4), two equivalent Li(2), and one Ge(1) atom to form TeLi4Ge square pyramids that share  a cornercorner with one Te(4)Li4Ge square pyramid,  a cornercorner with one Te(6)Li4Ge square pyramid, corners with two equivalent Te(1)Li4Ge square pyramids,  a cornercorner with one Ge(1)GeTe3 tetrahedra,  an edgeedge with one Te(1)Li4Ge square pyramid,  an edgeedge with one Te(4)Li4Ge square pyramid, and edges with two equivalent Te(6)Li4Ge square pyramids. In the fifth Te site, Te(5) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(4), one Ge(1), and one Ge(2) atom. In the sixth Te site, Te(6) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), and one Ge(2) atom to form TeLi4Ge square pyramids that share  a cornercorner with one Te(1)Li4Ge square pyramid,  a cornercorner with one Te(4)Li4Ge square pyramid, corners with two equivalent Te(6)Li4Ge square pyramids,  a cornercorner with one Ge(3)GeTe3 tetrahedra, edges with two equivalent Te(1)Li4Ge square pyramids, and edges with two equivalent Te(4)Li4Ge square pyramids.