Li2MnO2F crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), two equivalent O(2), and two equivalent F(1) atoms to form LiO3F2 trigonal bipyramids that share corners with four equivalent Li(2)O3F2 trigonal bipyramids, corners with four equivalent Mn(1)O4F trigonal bipyramids, edges with two equivalent Li(1)O3F2 trigonal bipyramids, edges with two equivalent Li(2)O3F2 trigonal bipyramids, and edges with two equivalent Mn(1)O4F trigonal bipyramids. In the second Li site, Li(2) is bonded to one O(2), two equivalent O(1), and two equivalent F(1) atoms to form LiO3F2 trigonal bipyramids that share corners with four equivalent Li(1)O3F2 trigonal bipyramids, corners with four equivalent Mn(1)O4F trigonal bipyramids, edges with two equivalent Li(1)O3F2 trigonal bipyramids, edges with two equivalent Li(2)O3F2 trigonal bipyramids, and edges with two equivalent Mn(1)O4F trigonal bipyramids. Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and one F(1) atom to form MnO4F trigonal bipyramids that share corners with four equivalent Li(1)O3F2 trigonal bipyramids, corners with four equivalent Li(2)O3F2 trigonal bipyramids, edges with two equivalent Li(1)O3F2 trigonal bipyramids, edges with two equivalent Li(2)O3F2 trigonal bipyramids, and edges with two equivalent Mn(1)O4F trigonal bipyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), and two equivalent Mn(1) atoms to form OLi3Mn2 trigonal bipyramids that share corners with four equivalent O(2)Li3Mn2 trigonal bipyramids, corners with four equivalent F(1)Li4Mn trigonal bipyramids, edges with two equivalent O(1)Li3Mn2 trigonal bipyramids, edges with two equivalent O(2)Li3Mn2 trigonal bipyramids, and edges with two equivalent F(1)Li4Mn trigonal bipyramids. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), and two equivalent Mn(1) atoms to form OLi3Mn2 trigonal bipyramids that share corners with four equivalent O(1)Li3Mn2 trigonal bipyramids, corners with four equivalent F(1)Li4Mn trigonal bipyramids, edges with two equivalent O(1)Li3Mn2 trigonal bipyramids, edges with two equivalent O(2)Li3Mn2 trigonal bipyramids, and edges with two equivalent F(1)Li4Mn trigonal bipyramids. F(1) is bonded to two equivalent Li(1), two equivalent Li(2), and one Mn(1) atom to form FLi4Mn trigonal bipyramids that share corners with four equivalent O(1)Li3Mn2 trigonal bipyramids, corners with four equivalent O(2)Li3Mn2 trigonal bipyramids, edges with two equivalent O(1)Li3Mn2 trigonal bipyramids, edges with two equivalent O(2)Li3Mn2 trigonal bipyramids, and edges with two equivalent F(1)Li4Mn trigonal bipyramids.
Li2MnO2F crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), two equivalent O(2), and two equivalent F(1) atoms to form LiO3F2 trigonal bipyramids that share corners with four equivalent Li(2)O3F2 trigonal bipyramids, corners with four equivalent Mn(1)O4F trigonal bipyramids, edges with two equivalent Li(1)O3F2 trigonal bipyramids, edges with two equivalent Li(2)O3F2 trigonal bipyramids, and edges with two equivalent Mn(1)O4F trigonal bipyramids. The Li(1)-O(1) bond length is 2.03 Å. There is one shorter (2.07 Å) and one longer (2.11 Å) Li(1)-O(2) bond length. There is one shorter (2.03 Å) and one longer (2.06 Å) Li(1)-F(1) bond length. In the second Li site, Li(2) is bonded to one O(2), two equivalent O(1), and two equivalent F(1) atoms to form LiO3F2 trigonal bipyramids that share corners with four equivalent Li(1)O3F2 trigonal bipyramids, corners with four equivalent Mn(1)O4F trigonal bipyramids, edges with two equivalent Li(1)O3F2 trigonal bipyramids, edges with two equivalent Li(2)O3F2 trigonal bipyramids, and edges with two equivalent Mn(1)O4F trigonal bipyramids. The Li(2)-O(2) bond length is 2.03 Å. There is one shorter (2.07 Å) and one longer (2.11 Å) Li(2)-O(1) bond length. There is one shorter (2.03 Å) and one longer (2.07 Å) Li(2)-F(1) bond length. Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and one F(1) atom to form MnO4F trigonal bipyramids that share corners with four equivalent Li(1)O3F2 trigonal bipyramids, corners with four equivalent Li(2)O3F2 trigonal bipyramids, edges with two equivalent Li(1)O3F2 trigonal bipyramids, edges with two equivalent Li(2)O3F2 trigonal bipyramids, and edges with two equivalent Mn(1)O4F trigonal bipyramids. Both Mn(1)-O(1) bond lengths are 1.93 Å. Both Mn(1)-O(2) bond lengths are 1.93 Å. The Mn(1)-F(1) bond length is 2.27 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), and two equivalent Mn(1) atoms to form OLi3Mn2 trigonal bipyramids that share corners with four equivalent O(2)Li3Mn2 trigonal bipyramids, corners with four equivalent F(1)Li4Mn trigonal bipyramids, edges with two equivalent O(1)Li3Mn2 trigonal bipyramids, edges with two equivalent O(2)Li3Mn2 trigonal bipyramids, and edges with two equivalent F(1)Li4Mn trigonal bipyramids. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), and two equivalent Mn(1) atoms to form OLi3Mn2 trigonal bipyramids that share corners with four equivalent O(1)Li3Mn2 trigonal bipyramids, corners with four equivalent F(1)Li4Mn trigonal bipyramids, edges with two equivalent O(1)Li3Mn2 trigonal bipyramids, edges with two equivalent O(2)Li3Mn2 trigonal bipyramids, and edges with two equivalent F(1)Li4Mn trigonal bipyramids. F(1) is bonded to two equivalent Li(1), two equivalent Li(2), and one Mn(1) atom to form FLi4Mn trigonal bipyramids that share corners with four equivalent O(1)Li3Mn2 trigonal bipyramids, corners with four equivalent O(2)Li3Mn2 trigonal bipyramids, edges with two equivalent O(1)Li3Mn2 trigonal bipyramids, edges with two equivalent O(2)Li3Mn2 trigonal bipyramids, and edges with two equivalent F(1)Li4Mn trigonal bipyramids.