Cs2ZrCu3F12 crystallizes in the trigonal R-3m space group. Cs(1) is bonded in a 15-coordinate geometry to six equivalent F(2) and nine equivalent F(1) atoms. Zr(1) is bonded to six equivalent F(1) atoms to form ZrF6 octahedra that share corners with six equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles are 47°. Cu(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form CuF6 octahedra that share corners with two equivalent Zr(1)F6 octahedra and corners with four equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 38-47°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 2-coordinate geometry to three equivalent Cs(1), one Zr(1), and one Cu(1) atom. In the second F site, F(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Cs(1) and two equivalent Cu(1) atoms.
Cs2ZrCu3F12 crystallizes in the trigonal R-3m space group. Cs(1) is bonded in a 15-coordinate geometry to six equivalent F(2) and nine equivalent F(1) atoms. There are three shorter (3.24 Å) and three longer (3.60 Å) Cs(1)-F(2) bond lengths. There are three shorter (3.46 Å) and six longer (3.64 Å) Cs(1)-F(1) bond lengths. Zr(1) is bonded to six equivalent F(1) atoms to form ZrF6 octahedra that share corners with six equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Zr(1)-F(1) bond lengths are 2.04 Å. Cu(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form CuF6 octahedra that share corners with two equivalent Zr(1)F6 octahedra and corners with four equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 38-47°. Both Cu(1)-F(1) bond lengths are 2.43 Å. All Cu(1)-F(2) bond lengths are 1.91 Å. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 2-coordinate geometry to three equivalent Cs(1), one Zr(1), and one Cu(1) atom. In the second F site, F(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Cs(1) and two equivalent Cu(1) atoms.