LiMn4O8 is beta indium sulfide-derived structured and crystallizes in the cubic P2_13 space group. Li(1) is bonded to one O(3) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Mn(1)O6 octahedra and corners with nine equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-60°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form MnO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra and edges with six equivalent Mn(2)O6 octahedra. In the second Mn site, Mn(2) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(3) is bonded to one Li(1) and three equivalent Mn(2) atoms to form a mixture of distorted corner and edge-sharing OLiMn3 trigonal pyramids. In the second O site, O(4) is bonded in a distorted T-shaped geometry to one Mn(1) and two equivalent Mn(2) atoms. In the third O site, O(1) is bonded in a distorted T-shaped geometry to three equivalent Mn(2) atoms. In the fourth O site, O(2) is bonded to one Li(1), one Mn(1), and two equivalent Mn(2) atoms to form a mixture of distorted corner and edge-sharing OLiMn3 trigonal pyramids.
LiMn4O8 is beta indium sulfide-derived structured and crystallizes in the cubic P2_13 space group. Li(1) is bonded to one O(3) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Mn(1)O6 octahedra and corners with nine equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-60°. The Li(1)-O(3) bond length is 1.93 Å. All Li(1)-O(2) bond lengths are 1.92 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form MnO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra and edges with six equivalent Mn(2)O6 octahedra. All Mn(1)-O(2) bond lengths are 1.93 Å. All Mn(1)-O(4) bond lengths are 1.90 Å. In the second Mn site, Mn(2) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The Mn(2)-O(1) bond length is 1.90 Å. The Mn(2)-O(3) bond length is 1.92 Å. Both Mn(2)-O(2) bond lengths are 1.93 Å. Both Mn(2)-O(4) bond lengths are 1.90 Å. There are four inequivalent O sites. In the first O site, O(3) is bonded to one Li(1) and three equivalent Mn(2) atoms to form a mixture of distorted corner and edge-sharing OLiMn3 trigonal pyramids. In the second O site, O(4) is bonded in a distorted T-shaped geometry to one Mn(1) and two equivalent Mn(2) atoms. In the third O site, O(1) is bonded in a distorted T-shaped geometry to three equivalent Mn(2) atoms. In the fourth O site, O(2) is bonded to one Li(1), one Mn(1), and two equivalent Mn(2) atoms to form a mixture of distorted corner and edge-sharing OLiMn3 trigonal pyramids.