LiFeF3 is Calcite structured and crystallizes in the monoclinic Cc space group. Li(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form distorted LiF6 octahedra that share corners with three equivalent Fe(1)F6 octahedra, corners with six equivalent Li(1)F6 octahedra, edges with three equivalent Fe(1)F6 octahedra, and  a faceface with one Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 48-61°. Fe(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form FeF6 octahedra that share corners with three equivalent Li(1)F6 octahedra, corners with six equivalent Fe(1)F6 octahedra, edges with three equivalent Li(1)F6 octahedra, and  a faceface with one Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-61°. There are three inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Li(1) and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids. In the second F site, F(2) is bonded to two equivalent Li(1) and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids. In the third F site, F(3) is bonded to two equivalent Li(1) and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids.
LiFeF3 is Calcite structured and crystallizes in the monoclinic Cc space group. Li(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form distorted LiF6 octahedra that share corners with three equivalent Fe(1)F6 octahedra, corners with six equivalent Li(1)F6 octahedra, edges with three equivalent Fe(1)F6 octahedra, and  a faceface with one Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 48-61°. There is one shorter (1.96 Å) and one longer (2.22 Å) Li(1)-F(1) bond length. There is one shorter (1.97 Å) and one longer (2.29 Å) Li(1)-F(2) bond length. There is one shorter (1.97 Å) and one longer (2.30 Å) Li(1)-F(3) bond length. Fe(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form FeF6 octahedra that share corners with three equivalent Li(1)F6 octahedra, corners with six equivalent Fe(1)F6 octahedra, edges with three equivalent Li(1)F6 octahedra, and  a faceface with one Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-61°. There is one shorter (2.10 Å) and one longer (2.14 Å) Fe(1)-F(1) bond length. There is one shorter (2.08 Å) and one longer (2.12 Å) Fe(1)-F(2) bond length. There is one shorter (2.03 Å) and one longer (2.19 Å) Fe(1)-F(3) bond length. There are three inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Li(1) and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids. In the second F site, F(2) is bonded to two equivalent Li(1) and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids. In the third F site, F(3) is bonded to two equivalent Li(1) and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids.