MgCrSF5 crystallizes in the triclinic P1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one F(3), one F(4), one F(7), and one F(8) atom to form MgF4 tetrahedra that share corners with two equivalent Cr(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 16-39°. In the second Mg site, Mg(2) is bonded in a 4-coordinate geometry to one S(2), one F(1), one F(2), one F(5), and one F(6) atom. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 6-coordinate geometry to one S(1), one F(10), one F(4), one F(5), one F(7), and one F(9) atom. In the second Cr site, Cr(2) is bonded to one F(1), one F(10), one F(3), one F(6), one F(8), and one F(9) atom to form CrF6 octahedra that share corners with two equivalent Mg(1)F4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted single-bond geometry to one Cr(1), one S(2), and one F(2) atom. In the second S site, S(2) is bonded in an L-shaped geometry to one Mg(2) and one S(1) atom. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Mg(2) and one Cr(2) atom. In the second F site, F(2) is bonded in a water-like geometry to one Mg(2) and one S(1) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Mg(1) and one Cr(2) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Mg(1) and one Cr(1) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one Mg(2) and one Cr(1) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one Mg(2) and one Cr(2) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to one Mg(1) and one Cr(1) atom. In the eighth F site, F(8) is bonded in a linear geometry to one Mg(1) and one Cr(2) atom. In the ninth F site, F(9) is bonded in a bent 150 degrees geometry to one Cr(1) and one Cr(2) atom. In the tenth F site, F(10) is bonded in a bent 150 degrees geometry to one Cr(1) and one Cr(2) atom.
MgCrSF5 crystallizes in the triclinic P1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one F(3), one F(4), one F(7), and one F(8) atom to form MgF4 tetrahedra that share corners with two equivalent Cr(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 16-39°. The Mg(1)-F(3) bond length is 1.93 Å. The Mg(1)-F(4) bond length is 1.90 Å. The Mg(1)-F(7) bond length is 1.93 Å. The Mg(1)-F(8) bond length is 1.93 Å. In the second Mg site, Mg(2) is bonded in a 4-coordinate geometry to one S(2), one F(1), one F(2), one F(5), and one F(6) atom. The Mg(2)-S(2) bond length is 2.75 Å. The Mg(2)-F(1) bond length is 1.89 Å. The Mg(2)-F(2) bond length is 2.10 Å. The Mg(2)-F(5) bond length is 1.88 Å. The Mg(2)-F(6) bond length is 1.90 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 6-coordinate geometry to one S(1), one F(10), one F(4), one F(5), one F(7), and one F(9) atom. The Cr(1)-S(1) bond length is 2.48 Å. The Cr(1)-F(10) bond length is 2.01 Å. The Cr(1)-F(4) bond length is 2.17 Å. The Cr(1)-F(5) bond length is 1.96 Å. The Cr(1)-F(7) bond length is 1.99 Å. The Cr(1)-F(9) bond length is 2.04 Å. In the second Cr site, Cr(2) is bonded to one F(1), one F(10), one F(3), one F(6), one F(8), and one F(9) atom to form CrF6 octahedra that share corners with two equivalent Mg(1)F4 tetrahedra. The Cr(2)-F(1) bond length is 1.96 Å. The Cr(2)-F(10) bond length is 1.96 Å. The Cr(2)-F(3) bond length is 1.96 Å. The Cr(2)-F(6) bond length is 1.96 Å. The Cr(2)-F(8) bond length is 1.97 Å. The Cr(2)-F(9) bond length is 1.97 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted single-bond geometry to one Cr(1), one S(2), and one F(2) atom. The S(1)-S(2) bond length is 1.91 Å. The S(1)-F(2) bond length is 1.81 Å. In the second S site, S(2) is bonded in an L-shaped geometry to one Mg(2) and one S(1) atom. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Mg(2) and one Cr(2) atom. In the second F site, F(2) is bonded in a water-like geometry to one Mg(2) and one S(1) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Mg(1) and one Cr(2) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Mg(1) and one Cr(1) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one Mg(2) and one Cr(1) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one Mg(2) and one Cr(2) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to one Mg(1) and one Cr(1) atom. In the eighth F site, F(8) is bonded in a linear geometry to one Mg(1) and one Cr(2) atom. In the ninth F site, F(9) is bonded in a bent 150 degrees geometry to one Cr(1) and one Cr(2) atom. In the tenth F site, F(10) is bonded in a bent 150 degrees geometry to one Cr(1) and one Cr(2) atom.