KScF4 crystallizes in the monoclinic C2/m space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to one F(6), two equivalent F(5), and three equivalent F(9) atoms. In the second K site, K(2) is bonded in a 6-coordinate geometry to one F(5), two equivalent F(6), and three equivalent F(8) atoms. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to one F(1), one F(3), one F(5), one F(8), and two equivalent F(7) atoms to form corner-sharing ScF6 octahedra. The corner-sharing octahedral tilt angles range from 0-26°. In the second Sc site, Sc(2) is bonded to one F(2), one F(3), one F(6), one F(9), and two equivalent F(4) atoms to form corner-sharing ScF6 octahedra. The corner-sharing octahedral tilt angles range from 0-26°. There are nine inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to two equivalent Sc(1) atoms. In the second F site, F(2) is bonded in a linear geometry to two equivalent Sc(2) atoms. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Sc(1) and one Sc(2) atom. In the fourth F site, F(4) is bonded in a linear geometry to two equivalent Sc(2) atoms. In the fifth F site, F(5) is bonded to one K(2), two equivalent K(1), and one Sc(1) atom to form a mixture of distorted corner and edge-sharing FK3Sc tetrahedra. In the sixth F site, F(6) is bonded to one K(1), two equivalent K(2), and one Sc(2) atom to form a mixture of distorted corner and edge-sharing FK3Sc tetrahedra. In the seventh F site, F(7) is bonded in a linear geometry to two equivalent Sc(1) atoms. In the eighth F site, F(8) is bonded in a 4-coordinate geometry to three equivalent K(2) and one Sc(1) atom. In the ninth F site, F(9) is bonded in a 4-coordinate geometry to three equivalent K(1) and one Sc(2) atom.
KScF4 crystallizes in the monoclinic C2/m space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to one F(6), two equivalent F(5), and three equivalent F(9) atoms. The K(1)-F(6) bond length is 2.72 Å. Both K(1)-F(5) bond lengths are 2.64 Å. There is one shorter (2.65 Å) and two longer (2.80 Å) K(1)-F(9) bond lengths. In the second K site, K(2) is bonded in a 6-coordinate geometry to one F(5), two equivalent F(6), and three equivalent F(8) atoms. The K(2)-F(5) bond length is 2.68 Å. Both K(2)-F(6) bond lengths are 2.75 Å. There are two shorter (2.70 Å) and one longer (2.82 Å) K(2)-F(8) bond length. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to one F(1), one F(3), one F(5), one F(8), and two equivalent F(7) atoms to form corner-sharing ScF6 octahedra. The corner-sharing octahedral tilt angles range from 0-26°. The Sc(1)-F(1) bond length is 2.03 Å. The Sc(1)-F(3) bond length is 2.06 Å. The Sc(1)-F(5) bond length is 1.97 Å. The Sc(1)-F(8) bond length is 1.95 Å. Both Sc(1)-F(7) bond lengths are 2.04 Å. In the second Sc site, Sc(2) is bonded to one F(2), one F(3), one F(6), one F(9), and two equivalent F(4) atoms to form corner-sharing ScF6 octahedra. The corner-sharing octahedral tilt angles range from 0-26°. The Sc(2)-F(2) bond length is 2.03 Å. The Sc(2)-F(3) bond length is 2.03 Å. The Sc(2)-F(6) bond length is 1.98 Å. The Sc(2)-F(9) bond length is 2.00 Å. Both Sc(2)-F(4) bond lengths are 2.04 Å. There are nine inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to two equivalent Sc(1) atoms. In the second F site, F(2) is bonded in a linear geometry to two equivalent Sc(2) atoms. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Sc(1) and one Sc(2) atom. In the fourth F site, F(4) is bonded in a linear geometry to two equivalent Sc(2) atoms. In the fifth F site, F(5) is bonded to one K(2), two equivalent K(1), and one Sc(1) atom to form a mixture of distorted corner and edge-sharing FK3Sc tetrahedra. In the sixth F site, F(6) is bonded to one K(1), two equivalent K(2), and one Sc(2) atom to form a mixture of distorted corner and edge-sharing FK3Sc tetrahedra. In the seventh F site, F(7) is bonded in a linear geometry to two equivalent Sc(1) atoms. In the eighth F site, F(8) is bonded in a 4-coordinate geometry to three equivalent K(2) and one Sc(1) atom. In the ninth F site, F(9) is bonded in a 4-coordinate geometry to three equivalent K(1) and one Sc(2) atom.