CsZnAlF6 crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 13-coordinate geometry to two equivalent F(2), three equivalent F(4), four equivalent F(1), and four equivalent F(3) atoms. Zn(1) is bonded to two equivalent F(1), two equivalent F(3), and two equivalent F(4) atoms to form ZnF6 octahedra that share corners with two equivalent Zn(1)F6 octahedra and corners with four equivalent Al(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-50°. Al(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form AlF6 octahedra that share corners with two equivalent Al(1)F6 octahedra and corners with four equivalent Zn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 30-47°. There are four inequivalent F sites. In the first F site, F(4) is bonded in a 2-coordinate geometry to three equivalent Cs(1) and two equivalent Zn(1) atoms. In the second F site, F(1) is bonded in a 2-coordinate geometry to two equivalent Cs(1), one Zn(1), and one Al(1) atom. In the third F site, F(2) is bonded in a bent 150 degrees geometry to two equivalent Cs(1) and two equivalent Al(1) atoms. In the fourth F site, F(3) is bonded in a 2-coordinate geometry to two equivalent Cs(1), one Zn(1), and one Al(1) atom.
CsZnAlF6 crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 13-coordinate geometry to two equivalent F(2), three equivalent F(4), four equivalent F(1), and four equivalent F(3) atoms. There is one shorter (3.43 Å) and one longer (3.59 Å) Cs(1)-F(2) bond length. There is one shorter (3.06 Å) and two longer (3.63 Å) Cs(1)-F(4) bond lengths. There are two shorter (3.17 Å) and two longer (3.38 Å) Cs(1)-F(1) bond lengths. There are two shorter (3.18 Å) and two longer (3.26 Å) Cs(1)-F(3) bond lengths. Zn(1) is bonded to two equivalent F(1), two equivalent F(3), and two equivalent F(4) atoms to form ZnF6 octahedra that share corners with two equivalent Zn(1)F6 octahedra and corners with four equivalent Al(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-50°. Both Zn(1)-F(1) bond lengths are 2.10 Å. Both Zn(1)-F(3) bond lengths are 2.12 Å. There is one shorter (2.00 Å) and one longer (2.01 Å) Zn(1)-F(4) bond length. Al(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form AlF6 octahedra that share corners with two equivalent Al(1)F6 octahedra and corners with four equivalent Zn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 30-47°. Both Al(1)-F(1) bond lengths are 1.82 Å. Both Al(1)-F(2) bond lengths are 1.87 Å. Both Al(1)-F(3) bond lengths are 1.82 Å. There are four inequivalent F sites. In the first F site, F(4) is bonded in a 2-coordinate geometry to three equivalent Cs(1) and two equivalent Zn(1) atoms. In the second F site, F(1) is bonded in a 2-coordinate geometry to two equivalent Cs(1), one Zn(1), and one Al(1) atom. In the third F site, F(2) is bonded in a bent 150 degrees geometry to two equivalent Cs(1) and two equivalent Al(1) atoms. In the fourth F site, F(3) is bonded in a 2-coordinate geometry to two equivalent Cs(1), one Zn(1), and one Al(1) atom.