LiMnOF2 is Ilmenite-derived structured and crystallizes in the orthorhombic Pnn2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form distorted LiO2F4 octahedra that share corners with two equivalent Mn(2)O2F4 octahedra, corners with four equivalent Mn(1)O2F4 octahedra,  an edgeedge with one Mn(1)O2F4 octahedra, and edges with two equivalent Mn(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 41-54°. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form MnO2F4 octahedra that share corners with two equivalent Mn(2)O2F4 octahedra, corners with four equivalent Li(1)O2F4 octahedra,  an edgeedge with one Li(1)O2F4 octahedra, and edges with two equivalent Mn(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 41-54°. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form MnO2F4 octahedra that share corners with two equivalent Li(1)O2F4 octahedra, corners with two equivalent Mn(1)O2F4 octahedra, edges with two equivalent Li(1)O2F4 octahedra, and edges with two equivalent Mn(1)O2F4 octahedra. The corner-sharing octahedral tilt angles are 49°. O(1) is bonded to one Li(1), one Li(2), one Mn(1), and one Mn(2) atom to form a mixture of corner and edge-sharing OLi2Mn2 trigonal pyramids. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Mn(1), and one Mn(2) atom. In the second F site, F(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Mn(1), and one Mn(2) atom.
LiMnOF2 is Ilmenite-derived structured and crystallizes in the orthorhombic Pnn2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form distorted LiO2F4 octahedra that share corners with two equivalent Mn(2)O2F4 octahedra, corners with four equivalent Mn(1)O2F4 octahedra,  an edgeedge with one Mn(1)O2F4 octahedra, and edges with two equivalent Mn(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 41-54°. Both Li(1)-O(1) bond lengths are 2.14 Å. Both Li(1)-F(1) bond lengths are 1.92 Å. Both Li(1)-F(2) bond lengths are 2.23 Å. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms. Both Li(2)-O(1) bond lengths are 2.00 Å. Both Li(2)-F(1) bond lengths are 2.47 Å. Both Li(2)-F(2) bond lengths are 2.20 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form MnO2F4 octahedra that share corners with two equivalent Mn(2)O2F4 octahedra, corners with four equivalent Li(1)O2F4 octahedra,  an edgeedge with one Li(1)O2F4 octahedra, and edges with two equivalent Mn(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 41-54°. Both Mn(1)-O(1) bond lengths are 1.90 Å. Both Mn(1)-F(1) bond lengths are 2.15 Å. Both Mn(1)-F(2) bond lengths are 2.05 Å. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form MnO2F4 octahedra that share corners with two equivalent Li(1)O2F4 octahedra, corners with two equivalent Mn(1)O2F4 octahedra, edges with two equivalent Li(1)O2F4 octahedra, and edges with two equivalent Mn(1)O2F4 octahedra. The corner-sharing octahedral tilt angles are 49°. Both Mn(2)-O(1) bond lengths are 1.89 Å. Both Mn(2)-F(1) bond lengths are 2.07 Å. Both Mn(2)-F(2) bond lengths are 2.11 Å. O(1) is bonded to one Li(1), one Li(2), one Mn(1), and one Mn(2) atom to form a mixture of corner and edge-sharing OLi2Mn2 trigonal pyramids. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Mn(1), and one Mn(2) atom. In the second F site, F(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Mn(1), and one Mn(2) atom.