MoCuF6 crystallizes in the triclinic P-1 space group. Mo(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form MoF6 octahedra that share corners with six equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 41-44°. Cu(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form CuF6 octahedra that share corners with six equivalent Mo(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 41-44°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one Cu(1) atom. In the second F site, F(2) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one Cu(1) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Mo(1) and one Cu(1) atom.
MoCuF6 crystallizes in the triclinic P-1 space group. Mo(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form MoF6 octahedra that share corners with six equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 41-44°. Both Mo(1)-F(1) bond lengths are 1.99 Å. Both Mo(1)-F(2) bond lengths are 1.91 Å. Both Mo(1)-F(3) bond lengths are 1.94 Å. Cu(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form CuF6 octahedra that share corners with six equivalent Mo(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 41-44°. Both Cu(1)-F(1) bond lengths are 1.93 Å. Both Cu(1)-F(2) bond lengths are 2.21 Å. Both Cu(1)-F(3) bond lengths are 2.00 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 Mo(1) and one Cu(1) atom. In the second F site, F(2) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one Cu(1) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Mo(1) and one Cu(1) atom.