LiSrFeF6 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form LiF6 octahedra that share edges with three equivalent Fe(1)F6 octahedra. Sr(1) is bonded in a 6-coordinate geometry to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom. Fe(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form FeF6 octahedra that share edges with three equivalent Li(1)F6 octahedra. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Sr(1), and one Fe(1) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Li(1), one Sr(1), and one Fe(1) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Sr(1), and one Fe(1) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Li(1), one Sr(1), and one Fe(1) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Sr(1), and one Fe(1) atom. In the sixth F site, F(6) is bonded in a 3-coordinate geometry to one Li(1), one Sr(1), and one Fe(1) atom.
LiSrFeF6 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form LiF6 octahedra that share edges with three equivalent Fe(1)F6 octahedra. The Li(1)-F(1) bond length is 2.15 Å. The Li(1)-F(2) bond length is 1.96 Å. The Li(1)-F(3) bond length is 2.12 Å. The Li(1)-F(4) bond length is 2.03 Å. The Li(1)-F(5) bond length is 2.10 Å. The Li(1)-F(6) bond length is 2.09 Å. Sr(1) is bonded in a 6-coordinate geometry to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom. The Sr(1)-F(1) bond length is 2.45 Å. The Sr(1)-F(2) bond length is 2.46 Å. The Sr(1)-F(3) bond length is 2.51 Å. The Sr(1)-F(4) bond length is 2.49 Å. The Sr(1)-F(5) bond length is 2.51 Å. The Sr(1)-F(6) bond length is 2.51 Å. Fe(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form FeF6 octahedra that share edges with three equivalent Li(1)F6 octahedra. The Fe(1)-F(1) bond length is 1.93 Å. The Fe(1)-F(2) bond length is 1.97 Å. The Fe(1)-F(3) bond length is 1.95 Å. The Fe(1)-F(4) bond length is 1.99 Å. The Fe(1)-F(5) bond length is 1.95 Å. The Fe(1)-F(6) bond length is 1.99 Å. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Sr(1), and one Fe(1) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Li(1), one Sr(1), and one Fe(1) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Sr(1), and one Fe(1) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Li(1), one Sr(1), and one Fe(1) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Sr(1), and one Fe(1) atom. In the sixth F site, F(6) is bonded in a 3-coordinate geometry to one Li(1), one Sr(1), and one Fe(1) atom.