Li4MoO5 crystallizes in the triclinic P-1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to one Li(3), one Li(5), one Mo(1), one O(1), and one O(5) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to two equivalent Li(5), two equivalent Mo(1), and two equivalent O(2) atoms. In the third Li site, Li(3) is bonded in a 10-coordinate geometry to two equivalent Li(1), two equivalent Li(4), two equivalent Mo(1), two equivalent O(1), and two equivalent O(3) atoms. In the fourth Li site, Li(4) is bonded in a 2-coordinate geometry to one Li(3), two equivalent Mo(1), one O(3), and one O(4) atom. In the fifth Li site, Li(5) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Mo(1), one O(4), and one O(5) atom. Mo(1) is bonded in a 9-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(5), two equivalent Li(4), one O(2), one O(3), and one O(4) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Li(1), one Li(3), and one O(3) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Li(2), one Mo(1), and one O(4) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(3), one Li(4), one Mo(1), and one O(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(4), one Li(5), one Mo(1), and one O(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Li(5), and one O(5) atom.
Li4MoO5 crystallizes in the triclinic P-1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to one Li(3), one Li(5), one Mo(1), one O(1), and one O(5) atom. The Li(1)-Li(3) bond length is 2.34 Å. The Li(1)-Li(5) bond length is 1.87 Å. The Li(1)-Mo(1) bond length is 2.02 Å. The Li(1)-O(1) bond length is 2.12 Å. The Li(1)-O(5) bond length is 2.33 Å. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to two equivalent Li(5), two equivalent Mo(1), and two equivalent O(2) atoms. Both Li(2)-Li(5) bond lengths are 1.86 Å. Both Li(2)-Mo(1) bond lengths are 2.26 Å. Both Li(2)-O(2) bond lengths are 2.59 Å. In the third Li site, Li(3) is bonded in a 10-coordinate geometry to two equivalent Li(1), two equivalent Li(4), two equivalent Mo(1), two equivalent O(1), and two equivalent O(3) atoms. Both Li(3)-Li(4) bond lengths are 1.90 Å. Both Li(3)-Mo(1) bond lengths are 2.42 Å. Both Li(3)-O(1) bond lengths are 2.55 Å. Both Li(3)-O(3) bond lengths are 2.58 Å. In the fourth Li site, Li(4) is bonded in a 2-coordinate geometry to one Li(3), two equivalent Mo(1), one O(3), and one O(4) atom. There is one shorter (1.83 Å) and one longer (2.33 Å) Li(4)-Mo(1) bond length. The Li(4)-O(3) bond length is 2.47 Å. The Li(4)-O(4) bond length is 2.22 Å. In the fifth Li site, Li(5) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Mo(1), one O(4), and one O(5) atom. The Li(5)-Mo(1) bond length is 2.19 Å. The Li(5)-O(4) bond length is 2.42 Å. The Li(5)-O(5) bond length is 2.52 Å. Mo(1) is bonded in a 9-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(5), two equivalent Li(4), one O(2), one O(3), and one O(4) atom. The Mo(1)-O(2) bond length is 2.01 Å. The Mo(1)-O(3) bond length is 2.59 Å. The Mo(1)-O(4) bond length is 2.33 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Li(1), one Li(3), and one O(3) atom. The O(1)-O(3) bond length is 1.63 Å. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Li(2), one Mo(1), and one O(4) atom. The O(2)-O(4) bond length is 1.81 Å. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(3), one Li(4), one Mo(1), and one O(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(4), one Li(5), one Mo(1), and one O(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Li(5), and one O(5) atom. The O(5)-O(5) bond length is 1.68 Å.