Li2MnO2F is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent O(2) and three equivalent F(2) atoms to form LiO3F3 octahedra that share corners with three equivalent Li(2)F6 octahedra, corners with three equivalent Mn(2)O6 octahedra, edges with three equivalent Li(2)F6 octahedra, edges with three equivalent Mn(2)O6 octahedra, and edges with six equivalent Li(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the second Li site, Li(2) is bonded to three equivalent F(1) and three equivalent F(2) atoms to form LiF6 octahedra that share corners with three equivalent Li(1)O3F3 octahedra, corners with three equivalent Li(4)O3F3 octahedra, edges with three equivalent Li(1)O3F3 octahedra, edges with three equivalent Li(4)O3F3 octahedra, and edges with six equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third Li site, Li(3) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, edges with three equivalent Mn(2)O6 octahedra, and edges with six equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. In the fourth Li site, Li(4) is bonded to three equivalent O(3) and three equivalent F(1) atoms to form LiO3F3 octahedra that share corners with three equivalent Li(2)F6 octahedra, corners with three equivalent Mn(1)O6 octahedra, edges with three equivalent Li(2)F6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with six equivalent Li(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 1-10°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form MnO6 octahedra that share corners with three equivalent Li(4)O3F3 octahedra, corners with three equivalent Li(3)O6 octahedra, edges with three equivalent Li(4)O3F3 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. In the second Mn site, Mn(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form MnO6 octahedra that share corners with three equivalent Li(1)O3F3 octahedra, corners with three equivalent Li(3)O6 octahedra, edges with three equivalent Li(1)O3F3 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with six equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. There are four inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(3) and three equivalent Mn(2) atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the second O site, O(2) is bonded to three equivalent Li(1) and three equivalent Mn(2) atoms to form OLi3Mn3 octahedra that share corners with three equivalent O(1)Li3Mn3 octahedra, corners with three equivalent F(2)Li6 octahedra, edges with three equivalent O(1)Li3Mn3 octahedra, edges with three equivalent F(2)Li6 octahedra, and edges with six equivalent O(2)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the third O site, O(3) is bonded to three equivalent Li(4) and three equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share corners with three equivalent O(4)Li3Mn3 octahedra, corners with three equivalent F(1)Li6 octahedra, edges with three equivalent O(4)Li3Mn3 octahedra, edges with three equivalent F(1)Li6 octahedra, and edges with six equivalent O(3)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fourth O site, O(4) is bonded to three equivalent Li(3) and three equivalent Mn(1) atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. There are two inequivalent F sites. In the first F site, F(1) is bonded to three equivalent Li(2) and three equivalent Li(4) atoms to form FLi6 octahedra that share corners with three equivalent O(3)Li3Mn3 octahedra, corners with three equivalent F(2)Li6 octahedra, edges with three equivalent O(3)Li3Mn3 octahedra, edges with three equivalent F(2)Li6 octahedra, and edges with six equivalent F(1)Li6 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the second F site, F(2) is bonded to three equivalent Li(1) and three equivalent Li(2) atoms to form FLi6 octahedra that share corners with three equivalent O(2)Li3Mn3 octahedra, corners with three equivalent F(1)Li6 octahedra, edges with three equivalent O(2)Li3Mn3 octahedra, edges with three equivalent F(1)Li6 octahedra, and edges with six equivalent F(2)Li6 octahedra. The corner-sharing octahedral tilt angles range from 1-6°.
Li2MnO2F is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent O(2) and three equivalent F(2) atoms to form LiO3F3 octahedra that share corners with three equivalent Li(2)F6 octahedra, corners with three equivalent Mn(2)O6 octahedra, edges with three equivalent Li(2)F6 octahedra, edges with three equivalent Mn(2)O6 octahedra, and edges with six equivalent Li(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. There are a spread of Li(1)-O(2) bond distances ranging from 2.11-2.29 Å. There are a spread of Li(1)-F(2) bond distances ranging from 2.03-2.12 Å. In the second Li site, Li(2) is bonded to three equivalent F(1) and three equivalent F(2) atoms to form LiF6 octahedra that share corners with three equivalent Li(1)O3F3 octahedra, corners with three equivalent Li(4)O3F3 octahedra, edges with three equivalent Li(1)O3F3 octahedra, edges with three equivalent Li(4)O3F3 octahedra, and edges with six equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Li(2)-F(1) bond distances ranging from 2.02-2.12 Å. There are a spread of Li(2)-F(2) bond distances ranging from 2.02-2.12 Å. In the third Li site, Li(3) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, edges with three equivalent Mn(2)O6 octahedra, and edges with six equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. There are a spread of Li(3)-O(1) bond distances ranging from 2.09-2.30 Å. There are a spread of Li(3)-O(4) bond distances ranging from 2.10-2.30 Å. In the fourth Li site, Li(4) is bonded to three equivalent O(3) and three equivalent F(1) atoms to form LiO3F3 octahedra that share corners with three equivalent Li(2)F6 octahedra, corners with three equivalent Mn(1)O6 octahedra, edges with three equivalent Li(2)F6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with six equivalent Li(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 1-10°. There are a spread of Li(4)-O(3) bond distances ranging from 2.11-2.31 Å. There are a spread of Li(4)-F(1) bond distances ranging from 2.03-2.11 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form MnO6 octahedra that share corners with three equivalent Li(4)O3F3 octahedra, corners with three equivalent Li(3)O6 octahedra, edges with three equivalent Li(4)O3F3 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. There are a spread of Mn(1)-O(3) bond distances ranging from 1.96-2.24 Å. There are a spread of Mn(1)-O(4) bond distances ranging from 1.96-2.25 Å. In the second Mn site, Mn(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form MnO6 octahedra that share corners with three equivalent Li(1)O3F3 octahedra, corners with three equivalent Li(3)O6 octahedra, edges with three equivalent Li(1)O3F3 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with six equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. There are a spread of Mn(2)-O(1) bond distances ranging from 1.96-2.25 Å. There are a spread of Mn(2)-O(2) bond distances ranging from 1.96-2.25 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(3) and three equivalent Mn(2) atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the second O site, O(2) is bonded to three equivalent Li(1) and three equivalent Mn(2) atoms to form OLi3Mn3 octahedra that share corners with three equivalent O(1)Li3Mn3 octahedra, corners with three equivalent F(2)Li6 octahedra, edges with three equivalent O(1)Li3Mn3 octahedra, edges with three equivalent F(2)Li6 octahedra, and edges with six equivalent O(2)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the third O site, O(3) is bonded to three equivalent Li(4) and three equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share corners with three equivalent O(4)Li3Mn3 octahedra, corners with three equivalent F(1)Li6 octahedra, edges with three equivalent O(4)Li3Mn3 octahedra, edges with three equivalent F(1)Li6 octahedra, and edges with six equivalent O(3)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fourth O site, O(4) is bonded to three equivalent Li(3) and three equivalent Mn(1) atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. There are two inequivalent F sites. In the first F site, F(1) is bonded to three equivalent Li(2) and three equivalent Li(4) atoms to form FLi6 octahedra that share corners with three equivalent O(3)Li3Mn3 octahedra, corners with three equivalent F(2)Li6 octahedra, edges with three equivalent O(3)Li3Mn3 octahedra, edges with three equivalent F(2)Li6 octahedra, and edges with six equivalent F(1)Li6 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the second F site, F(2) is bonded to three equivalent Li(1) and three equivalent Li(2) atoms to form FLi6 octahedra that share corners with three equivalent O(2)Li3Mn3 octahedra, corners with three equivalent F(1)Li6 octahedra, edges with three equivalent O(2)Li3Mn3 octahedra, edges with three equivalent F(1)Li6 octahedra, and edges with six equivalent F(2)Li6 octahedra. The corner-sharing octahedral tilt angles range from 1-6°.