CsScCuF6 crystallizes in the orthorhombic Imma space group. Cs(1) is bonded to one F(1), one F(2), and four equivalent F(3) atoms to form distorted CsF6 octahedra that share corners with six equivalent Sc(1)F6 octahedra and corners with six equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 65-71°. Sc(1) is bonded to two equivalent F(1) and four equivalent F(3) atoms to form ScF6 octahedra that share corners with two equivalent Sc(1)F6 octahedra, corners with four equivalent Cu(1)F6 octahedra, and corners with six equivalent Cs(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 39-70°. Cu(1) is bonded to two equivalent F(2) and four equivalent F(3) atoms to form CuF6 octahedra that share corners with two equivalent Cu(1)F6 octahedra, corners with four equivalent Sc(1)F6 octahedra, and corners with six equivalent Cs(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 37-71°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to one Cs(1) and two equivalent Sc(1) atoms. In the second F site, F(2) is bonded in a distorted bent 150 degrees geometry to one Cs(1) and two equivalent Cu(1) atoms. In the third F site, F(3) is bonded in a 2-coordinate geometry to one Cs(1), one Sc(1), and one Cu(1) atom.
CsScCuF6 crystallizes in the orthorhombic Imma space group. Cs(1) is bonded to one F(1), one F(2), and four equivalent F(3) atoms to form distorted CsF6 octahedra that share corners with six equivalent Sc(1)F6 octahedra and corners with six equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 65-71°. The Cs(1)-F(1) bond length is 3.54 Å. The Cs(1)-F(2) bond length is 3.34 Å. All Cs(1)-F(3) bond lengths are 3.21 Å. Sc(1) is bonded to two equivalent F(1) and four equivalent F(3) atoms to form ScF6 octahedra that share corners with two equivalent Sc(1)F6 octahedra, corners with four equivalent Cu(1)F6 octahedra, and corners with six equivalent Cs(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 39-70°. Both Sc(1)-F(1) bond lengths are 2.05 Å. All Sc(1)-F(3) bond lengths are 2.02 Å. Cu(1) is bonded to two equivalent F(2) and four equivalent F(3) atoms to form CuF6 octahedra that share corners with two equivalent Cu(1)F6 octahedra, corners with four equivalent Sc(1)F6 octahedra, and corners with six equivalent Cs(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 37-71°. Both Cu(1)-F(2) bond lengths are 1.95 Å. All Cu(1)-F(3) bond lengths are 2.11 Å. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to one Cs(1) and two equivalent Sc(1) atoms. In the second F site, F(2) is bonded in a distorted bent 150 degrees geometry to one Cs(1) and two equivalent Cu(1) atoms. In the third F site, F(3) is bonded in a 2-coordinate geometry to one Cs(1), one Sc(1), and one Cu(1) atom.