Cs2SnCu3F12 crystallizes in the monoclinic P2_1/c space group. Cs(1) is bonded in a 10-coordinate geometry to one F(2), one F(3), two equivalent F(1), two equivalent F(4), two equivalent F(5), and two equivalent F(6) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(6) atoms to form distorted CuF6 octahedra that share corners with two equivalent Sn(1)F6 octahedra and corners with four equivalent Cu(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 39-46°. In the second Cu site, Cu(2) is bonded to one F(1), one F(2), one F(4), one F(5), and two equivalent F(3) atoms to form distorted CuF6 octahedra that share corners with two equivalent Cu(1)F6 octahedra, corners with two equivalent Cu(2)F6 octahedra, and corners with two equivalent Sn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 39-49°. Sn(1) is bonded to two equivalent F(4), two equivalent F(5), and two equivalent F(6) atoms to form SnF6 octahedra that share corners with two equivalent Cu(1)F6 octahedra and corners with four equivalent Cu(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-49°. There are six inequivalent F sites. In the first F site, F(6) is bonded in a 1-coordinate geometry to two equivalent Cs(1), one Cu(1), and one Sn(1) atom. In the second F site, F(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Cs(1), one Cu(1), and one Cu(2) atom. In the third F site, F(2) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Cu(1), and one Cu(2) atom. In the fourth F site, F(3) is bonded in a 2-coordinate geometry to one Cs(1) and two equivalent Cu(2) atoms. In the fifth F site, F(4) is bonded in a 1-coordinate geometry to two equivalent Cs(1), one Cu(2), and one Sn(1) atom. In the sixth F site, F(5) is bonded in a distorted single-bond geometry to two equivalent Cs(1), one Cu(2), and one Sn(1) atom.
Cs2SnCu3F12 crystallizes in the monoclinic P2_1/c space group. Cs(1) is bonded in a 10-coordinate geometry to one F(2), one F(3), two equivalent F(1), two equivalent F(4), two equivalent F(5), and two equivalent F(6) atoms. The Cs(1)-F(2) bond length is 3.19 Å. The Cs(1)-F(3) bond length is 3.18 Å. There is one shorter (3.25 Å) and one longer (3.45 Å) Cs(1)-F(1) bond length. There is one shorter (3.29 Å) and one longer (3.43 Å) Cs(1)-F(4) bond length. There is one shorter (3.28 Å) and one longer (3.47 Å) Cs(1)-F(5) bond length. There is one shorter (3.34 Å) and one longer (3.52 Å) Cs(1)-F(6) bond length. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(6) atoms to form distorted CuF6 octahedra that share corners with two equivalent Sn(1)F6 octahedra and corners with four equivalent Cu(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 39-46°. Both Cu(1)-F(1) bond lengths are 1.91 Å. Both Cu(1)-F(2) bond lengths are 1.90 Å. Both Cu(1)-F(6) bond lengths are 2.48 Å. In the second Cu site, Cu(2) is bonded to one F(1), one F(2), one F(4), one F(5), and two equivalent F(3) atoms to form distorted CuF6 octahedra that share corners with two equivalent Cu(1)F6 octahedra, corners with two equivalent Cu(2)F6 octahedra, and corners with two equivalent Sn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 39-49°. The Cu(2)-F(1) bond length is 1.91 Å. The Cu(2)-F(2) bond length is 1.91 Å. The Cu(2)-F(4) bond length is 2.50 Å. The Cu(2)-F(5) bond length is 2.55 Å. There is one shorter (1.91 Å) and one longer (1.92 Å) Cu(2)-F(3) bond length. Sn(1) is bonded to two equivalent F(4), two equivalent F(5), and two equivalent F(6) atoms to form SnF6 octahedra that share corners with two equivalent Cu(1)F6 octahedra and corners with four equivalent Cu(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-49°. Both Sn(1)-F(4) bond lengths are 2.01 Å. Both Sn(1)-F(5) bond lengths are 2.01 Å. Both Sn(1)-F(6) bond lengths are 2.01 Å. There are six inequivalent F sites. In the first F site, F(6) is bonded in a 1-coordinate geometry to two equivalent Cs(1), one Cu(1), and one Sn(1) atom. In the second F site, F(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Cs(1), one Cu(1), and one Cu(2) atom. In the third F site, F(2) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Cu(1), and one Cu(2) atom. In the fourth F site, F(3) is bonded in a 2-coordinate geometry to one Cs(1) and two equivalent Cu(2) atoms. In the fifth F site, F(4) is bonded in a 1-coordinate geometry to two equivalent Cs(1), one Cu(2), and one Sn(1) atom. In the sixth F site, F(5) is bonded in a distorted single-bond geometry to two equivalent Cs(1), one Cu(2), and one Sn(1) atom.