Li5MnO4 is pyrite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form distorted LiO4 tetrahedra that share corners with four equivalent Mn(1)O4 trigonal pyramids. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one O(1) and two equivalent O(3) atoms. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one O(2) and two equivalent O(3) atoms. Mn(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form distorted MnO4 trigonal pyramids that share corners with four equivalent Li(1)O4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Li(2), and one Mn(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Li(3), and one Mn(1) atom. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), two equivalent Li(3), and one Mn(1) atom to form corner-sharing OLi5Mn octahedra. The corner-sharing octahedral tilt angles range from 45-50°.
Li5MnO4 is pyrite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form distorted LiO4 tetrahedra that share corners with four equivalent Mn(1)O4 trigonal pyramids. The Li(1)-O(1) bond length is 1.95 Å. The Li(1)-O(2) bond length is 2.12 Å. Both Li(1)-O(3) bond lengths are 2.07 Å. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one O(1) and two equivalent O(3) atoms. The Li(2)-O(1) bond length is 1.97 Å. There is one shorter (1.95 Å) and one longer (1.98 Å) Li(2)-O(3) bond length. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one O(2) and two equivalent O(3) atoms. The Li(3)-O(2) bond length is 1.96 Å. There is one shorter (1.95 Å) and one longer (1.99 Å) Li(3)-O(3) bond length. Mn(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form distorted MnO4 trigonal pyramids that share corners with four equivalent Li(1)O4 tetrahedra. The Mn(1)-O(1) bond length is 1.90 Å. The Mn(1)-O(2) bond length is 1.90 Å. Both Mn(1)-O(3) bond lengths are 1.93 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Li(2), and one Mn(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Li(3), and one Mn(1) atom. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), two equivalent Li(3), and one Mn(1) atom to form corner-sharing OLi5Mn octahedra. The corner-sharing octahedral tilt angles range from 45-50°.