Ti20(Ge3Sb)3 crystallizes in the monoclinic Pm space group. There are sixteen inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to one Ge(2), one Ge(5), one Ge(6), one Ge(8), one Sb(1), and one Sb(3) atom. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to one Ge(1), one Ge(3), one Ge(4), one Ge(7), one Ge(9), and one Sb(2) atom. In the third Ti site, Ti(3) is bonded in a 8-coordinate geometry to two equivalent Ti(3), one Ge(2), one Ge(4), one Ge(6), one Ge(8), one Sb(2), and one Sb(3) atom. In the fourth Ti site, Ti(4) is bonded in a 6-coordinate geometry to one Ge(1), one Ge(3), one Ge(5), one Ge(7), one Ge(9), and one Sb(1) atom. In the fifth Ti site, Ti(5) is bonded in a 5-coordinate geometry to one Ge(1), one Ge(2), two equivalent Ge(5), and one Sb(1) atom. In the sixth Ti site, Ti(6) is bonded in a 5-coordinate geometry to one Ge(3), two equivalent Ge(4), one Sb(2), and one Sb(3) atom. In the seventh Ti site, Ti(7) is bonded in a 5-coordinate geometry to one Ge(2), two equivalent Ge(6), one Sb(1), and one Sb(3) atom. In the eighth Ti site, Ti(8) is bonded in a 5-coordinate geometry to one Ge(1), one Ge(3), two equivalent Ge(7), and one Sb(2) atom. In the ninth Ti site, Ti(9) is bonded in a 5-coordinate geometry to one Ge(2), two equivalent Ge(8), one Sb(2), and one Sb(3) atom. In the tenth Ti site, Ti(10) is bonded in a 5-coordinate geometry to one Ge(1), one Ge(3), two equivalent Ge(9), and one Sb(1) atom. In the eleventh Ti site, Ti(11) is bonded in a 5-coordinate geometry to one Ge(5), one Ge(6), one Ge(9), and two equivalent Sb(1) atoms. In the twelfth Ti site, Ti(12) is bonded in a 5-coordinate geometry to one Ge(4), one Ge(7), one Ge(8), and two equivalent Sb(2) atoms. In the thirteenth Ti site, Ti(13) is bonded in a 5-coordinate geometry to one Ge(4), one Ge(6), one Ge(8), and two equivalent Sb(3) atoms. In the fourteenth Ti site, Ti(14) is bonded in a 5-coordinate geometry to one Ge(5), one Ge(7), one Ge(9), and two equivalent Ge(1) atoms. In the fifteenth Ti site, Ti(15) is bonded in a 5-coordinate geometry to one Ge(5), one Ge(6), one Ge(8), and two equivalent Ge(2) atoms. In the sixteenth Ti site, Ti(16) is bonded in a 5-coordinate geometry to one Ge(4), one Ge(7), one Ge(9), and two equivalent Ge(3) atoms. There are nine inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 9-coordinate geometry to one Ti(10), one Ti(5), one Ti(8), two equivalent Ti(14), two equivalent Ti(2), and two equivalent Ti(4) atoms. In the second Ge site, Ge(2) is bonded in a 9-coordinate geometry to one Ti(5), one Ti(7), one Ti(9), two equivalent Ti(1), two equivalent Ti(15), and two equivalent Ti(3) atoms. In the third Ge site, Ge(3) is bonded in a 9-coordinate geometry to one Ti(10), one Ti(6), one Ti(8), two equivalent Ti(16), two equivalent Ti(2), and two equivalent Ti(4) atoms. In the fourth Ge site, Ge(4) is bonded in a 9-coordinate geometry to one Ti(12), one Ti(13), one Ti(16), two equivalent Ti(2), two equivalent Ti(3), and two equivalent Ti(6) atoms. In the fifth Ge site, Ge(5) is bonded in a 9-coordinate geometry to one Ti(11), one Ti(14), one Ti(15), two equivalent Ti(1), two equivalent Ti(4), and two equivalent Ti(5) atoms. In the sixth Ge site, Ge(6) is bonded in a 9-coordinate geometry to one Ti(11), one Ti(13), one Ti(15), two equivalent Ti(1), two equivalent Ti(3), and two equivalent Ti(7) atoms. In the seventh Ge site, Ge(7) is bonded in a 9-coordinate geometry to one Ti(12), one Ti(14), one Ti(16), two equivalent Ti(2), two equivalent Ti(4), and two equivalent Ti(8) atoms. In the eighth Ge site, Ge(8) is bonded in a 9-coordinate geometry to one Ti(12), one Ti(13), one Ti(15), two equivalent Ti(1), two equivalent Ti(3), and two equivalent Ti(9) atoms. In the ninth Ge site, Ge(9) is bonded in a 9-coordinate geometry to one Ti(11), one Ti(14), one Ti(16), two equivalent Ti(10), two equivalent Ti(2), and two equivalent Ti(4) atoms. There are three inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 9-coordinate geometry to one Ti(10), one Ti(5), one Ti(7), two equivalent Ti(1), two equivalent Ti(11), and two equivalent Ti(4) atoms. In the second Sb site, Sb(2) is bonded in a 9-coordinate geometry to one Ti(6), one Ti(8), one Ti(9), two equivalent Ti(12), two equivalent Ti(2), and two equivalent Ti(3) atoms. In the third Sb site, Sb(3) is bonded in a 9-coordinate geometry to one Ti(6), one Ti(7), one Ti(9), two equivalent Ti(1), two equivalent Ti(13), and two equivalent Ti(3) atoms.
Ti20(Ge3Sb)3 crystallizes in the monoclinic Pm space group. There are sixteen inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to one Ge(2), one Ge(5), one Ge(6), one Ge(8), one Sb(1), and one Sb(3) atom. The Ti(1)-Ge(2) bond length is 2.67 Å. The Ti(1)-Ge(5) bond length is 2.72 Å. The Ti(1)-Ge(6) bond length is 2.74 Å. The Ti(1)-Ge(8) bond length is 2.68 Å. The Ti(1)-Sb(1) bond length is 2.77 Å. The Ti(1)-Sb(3) bond length is 2.77 Å. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to one Ge(1), one Ge(3), one Ge(4), one Ge(7), one Ge(9), and one Sb(2) atom. The Ti(2)-Ge(1) bond length is 2.71 Å. The Ti(2)-Ge(3) bond length is 2.69 Å. The Ti(2)-Ge(4) bond length is 2.76 Å. The Ti(2)-Ge(7) bond length is 2.70 Å. The Ti(2)-Ge(9) bond length is 2.68 Å. The Ti(2)-Sb(2) bond length is 2.76 Å. In the third Ti site, Ti(3) is bonded in a 8-coordinate geometry to two equivalent Ti(3), one Ge(2), one Ge(4), one Ge(6), one Ge(8), one Sb(2), and one Sb(3) atom. There is one shorter (2.56 Å) and one longer (2.69 Å) Ti(3)-Ti(3) bond length. The Ti(3)-Ge(2) bond length is 2.70 Å. The Ti(3)-Ge(4) bond length is 2.77 Å. The Ti(3)-Ge(6) bond length is 2.73 Å. The Ti(3)-Ge(8) bond length is 2.66 Å. The Ti(3)-Sb(2) bond length is 2.78 Å. The Ti(3)-Sb(3) bond length is 2.74 Å. In the fourth Ti site, Ti(4) is bonded in a 6-coordinate geometry to one Ge(1), one Ge(3), one Ge(5), one Ge(7), one Ge(9), and one Sb(1) atom. The Ti(4)-Ge(1) bond length is 2.68 Å. The Ti(4)-Ge(3) bond length is 2.69 Å. The Ti(4)-Ge(5) bond length is 2.75 Å. The Ti(4)-Ge(7) bond length is 2.68 Å. The Ti(4)-Ge(9) bond length is 2.70 Å. The Ti(4)-Sb(1) bond length is 2.77 Å. In the fifth Ti site, Ti(5) is bonded in a 5-coordinate geometry to one Ge(1), one Ge(2), two equivalent Ge(5), and one Sb(1) atom. The Ti(5)-Ge(1) bond length is 2.63 Å. The Ti(5)-Ge(2) bond length is 2.63 Å. Both Ti(5)-Ge(5) bond lengths are 2.86 Å. The Ti(5)-Sb(1) bond length is 2.86 Å. In the sixth Ti site, Ti(6) is bonded in a 5-coordinate geometry to one Ge(3), two equivalent Ge(4), one Sb(2), and one Sb(3) atom. The Ti(6)-Ge(3) bond length is 2.58 Å. Both Ti(6)-Ge(4) bond lengths are 2.86 Å. The Ti(6)-Sb(2) bond length is 2.83 Å. The Ti(6)-Sb(3) bond length is 2.72 Å. In the seventh Ti site, Ti(7) is bonded in a 5-coordinate geometry to one Ge(2), two equivalent Ge(6), one Sb(1), and one Sb(3) atom. The Ti(7)-Ge(2) bond length is 2.55 Å. Both Ti(7)-Ge(6) bond lengths are 2.85 Å. The Ti(7)-Sb(1) bond length is 2.71 Å. The Ti(7)-Sb(3) bond length is 2.82 Å. In the eighth Ti site, Ti(8) is bonded in a 5-coordinate geometry to one Ge(1), one Ge(3), two equivalent Ge(7), and one Sb(2) atom. The Ti(8)-Ge(1) bond length is 2.72 Å. The Ti(8)-Ge(3) bond length is 2.57 Å. Both Ti(8)-Ge(7) bond lengths are 2.81 Å. The Ti(8)-Sb(2) bond length is 2.72 Å. In the ninth Ti site, Ti(9) is bonded in a 5-coordinate geometry to one Ge(2), two equivalent Ge(8), one Sb(2), and one Sb(3) atom. The Ti(9)-Ge(2) bond length is 2.71 Å. Both Ti(9)-Ge(8) bond lengths are 2.80 Å. The Ti(9)-Sb(2) bond length is 2.68 Å. The Ti(9)-Sb(3) bond length is 2.66 Å. In the tenth Ti site, Ti(10) is bonded in a 5-coordinate geometry to one Ge(1), one Ge(3), two equivalent Ge(9), and one Sb(1) atom. The Ti(10)-Ge(1) bond length is 2.56 Å. The Ti(10)-Ge(3) bond length is 2.70 Å. Both Ti(10)-Ge(9) bond lengths are 2.82 Å. The Ti(10)-Sb(1) bond length is 2.71 Å. In the eleventh Ti site, Ti(11) is bonded in a 5-coordinate geometry to one Ge(5), one Ge(6), one Ge(9), and two equivalent Sb(1) atoms. The Ti(11)-Ge(5) bond length is 2.84 Å. The Ti(11)-Ge(6) bond length is 2.62 Å. The Ti(11)-Ge(9) bond length is 2.62 Å. Both Ti(11)-Sb(1) bond lengths are 2.85 Å. In the twelfth Ti site, Ti(12) is bonded in a 5-coordinate geometry to one Ge(4), one Ge(7), one Ge(8), and two equivalent Sb(2) atoms. The Ti(12)-Ge(4) bond length is 2.83 Å. The Ti(12)-Ge(7) bond length is 2.62 Å. The Ti(12)-Ge(8) bond length is 2.62 Å. Both Ti(12)-Sb(2) bond lengths are 2.86 Å. In the thirteenth Ti site, Ti(13) is bonded in a 5-coordinate geometry to one Ge(4), one Ge(6), one Ge(8), and two equivalent Sb(3) atoms. The Ti(13)-Ge(4) bond length is 2.62 Å. The Ti(13)-Ge(6) bond length is 2.81 Å. The Ti(13)-Ge(8) bond length is 2.61 Å. Both Ti(13)-Sb(3) bond lengths are 2.84 Å. In the fourteenth Ti site, Ti(14) is bonded in a 5-coordinate geometry to one Ge(5), one Ge(7), one Ge(9), and two equivalent Ge(1) atoms. The Ti(14)-Ge(5) bond length is 2.61 Å. The Ti(14)-Ge(7) bond length is 2.76 Å. The Ti(14)-Ge(9) bond length is 2.62 Å. Both Ti(14)-Ge(1) bond lengths are 2.82 Å. In the fifteenth Ti site, Ti(15) is bonded in a 5-coordinate geometry to one Ge(5), one Ge(6), one Ge(8), and two equivalent Ge(2) atoms. The Ti(15)-Ge(5) bond length is 2.63 Å. The Ti(15)-Ge(6) bond length is 2.62 Å. The Ti(15)-Ge(8) bond length is 2.76 Å. Both Ti(15)-Ge(2) bond lengths are 2.82 Å. In the sixteenth Ti site, Ti(16) is bonded in a 5-coordinate geometry to one Ge(4), one Ge(7), one Ge(9), and two equivalent Ge(3) atoms. The Ti(16)-Ge(4) bond length is 2.63 Å. The Ti(16)-Ge(7) bond length is 2.62 Å. The Ti(16)-Ge(9) bond length is 2.75 Å. Both Ti(16)-Ge(3) bond lengths are 2.83 Å. There are nine inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 9-coordinate geometry to one Ti(10), one Ti(5), one Ti(8), two equivalent Ti(14), two equivalent Ti(2), and two equivalent Ti(4) atoms. In the second Ge site, Ge(2) is bonded in a 9-coordinate geometry to one Ti(5), one Ti(7), one Ti(9), two equivalent Ti(1), two equivalent Ti(15), and two equivalent Ti(3) atoms. In the third Ge site, Ge(3) is bonded in a 9-coordinate geometry to one Ti(10), one Ti(6), one Ti(8), two equivalent Ti(16), two equivalent Ti(2), and two equivalent Ti(4) atoms. In the fourth Ge site, Ge(4) is bonded in a 9-coordinate geometry to one Ti(12), one Ti(13), one Ti(16), two equivalent Ti(2), two equivalent Ti(3), and two equivalent Ti(6) atoms. In the fifth Ge site, Ge(5) is bonded in a 9-coordinate geometry to one Ti(11), one Ti(14), one Ti(15), two equivalent Ti(1), two equivalent Ti(4), and two equivalent Ti(5) atoms. In the sixth Ge site, Ge(6) is bonded in a 9-coordinate geometry to one Ti(11), one Ti(13), one Ti(15), two equivalent Ti(1), two equivalent Ti(3), and two equivalent Ti(7) atoms. In the seventh Ge site, Ge(7) is bonded in a 9-coordinate geometry to one Ti(12), one Ti(14), one Ti(16), two equivalent Ti(2), two equivalent Ti(4), and two equivalent Ti(8) atoms. In the eighth Ge site, Ge(8) is bonded in a 9-coordinate geometry to one Ti(12), one Ti(13), one Ti(15), two equivalent Ti(1), two equivalent Ti(3), and two equivalent Ti(9) atoms. In the ninth Ge site, Ge(9) is bonded in a 9-coordinate geometry to one Ti(11), one Ti(14), one Ti(16), two equivalent Ti(10), two equivalent Ti(2), and two equivalent Ti(4) atoms. There are three inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 9-coordinate geometry to one Ti(10), one Ti(5), one Ti(7), two equivalent Ti(1), two equivalent Ti(11), and two equivalent Ti(4) atoms. In the second Sb site, Sb(2) is bonded in a 9-coordinate geometry to one Ti(6), one Ti(8), one Ti(9), two equivalent Ti(12), two equivalent Ti(2), and two equivalent Ti(3) atoms. In the third Sb site, Sb(3) is bonded in a 9-coordinate geometry to one Ti(6), one Ti(7), one Ti(9), two equivalent Ti(1), two equivalent Ti(13), and two equivalent Ti(3) atoms.