LiMnF3 crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form a mixture of corner and edge-sharing LiF6 octahedra. The corner-sharing octahedral tilt angles are 51°. Mn(1) is bonded in a 8-coordinate geometry to two equivalent F(2) and six equivalent F(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Li(1) and three equivalent Mn(1) atoms to form distorted FLi2Mn3 trigonal bipyramids that share corners with four equivalent F(2)Li2Mn2 tetrahedra, corners with nine equivalent F(1)Li2Mn3 trigonal bipyramids, edges with three equivalent F(2)Li2Mn2 tetrahedra, and edges with six equivalent F(1)Li2Mn3 trigonal bipyramids. In the second F site, F(2) is bonded to two equivalent Li(1) and two equivalent Mn(1) atoms to form distorted FLi2Mn2 tetrahedra that share corners with four equivalent F(2)Li2Mn2 tetrahedra, corners with eight equivalent F(1)Li2Mn3 trigonal bipyramids, and edges with six equivalent F(1)Li2Mn3 trigonal bipyramids.
LiMnF3 crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form a mixture of corner and edge-sharing LiF6 octahedra. The corner-sharing octahedral tilt angles are 51°. Both Li(1)-F(2) bond lengths are 1.97 Å. All Li(1)-F(1) bond lengths are 2.11 Å. Mn(1) is bonded in a 8-coordinate geometry to two equivalent F(2) and six equivalent F(1) atoms. Both Mn(1)-F(2) bond lengths are 2.15 Å. There are four shorter (2.27 Å) and two longer (2.46 Å) Mn(1)-F(1) bond lengths. There are two inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Li(1) and three equivalent Mn(1) atoms to form distorted FLi2Mn3 trigonal bipyramids that share corners with four equivalent F(2)Li2Mn2 tetrahedra, corners with nine equivalent F(1)Li2Mn3 trigonal bipyramids, edges with three equivalent F(2)Li2Mn2 tetrahedra, and edges with six equivalent F(1)Li2Mn3 trigonal bipyramids. In the second F site, F(2) is bonded to two equivalent Li(1) and two equivalent Mn(1) atoms to form distorted FLi2Mn2 tetrahedra that share corners with four equivalent F(2)Li2Mn2 tetrahedra, corners with eight equivalent F(1)Li2Mn3 trigonal bipyramids, and edges with six equivalent F(1)Li2Mn3 trigonal bipyramids.