Cs3H(SF6)2 crystallizes in the orthorhombic Pba2 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 16-coordinate geometry to two equivalent H(1), two equivalent F(1), two equivalent F(2), two equivalent F(3), two equivalent F(4), two equivalent F(5), and four equivalent F(6) atoms. In the second Cs site, Cs(2) is bonded in a 12-coordinate geometry to two equivalent F(1), two equivalent F(2), two equivalent F(3), two equivalent F(4), two equivalent F(5), and two equivalent F(6) atoms. H(1) is bonded in a linear geometry to two equivalent Cs(1) and two equivalent F(6) atoms. S(1) is bonded in a square pyramidal geometry to one F(1), one F(2), one F(3), one F(4), and one F(5) atom. There are six inequivalent F sites. In the first F site, F(6) is bonded in a single-bond geometry to two equivalent Cs(1), two equivalent Cs(2), and one H(1) atom. In the second F site, F(1) is bonded in a distorted single-bond geometry to one Cs(1), two equivalent Cs(2), and one S(1) atom. In the third F site, F(2) is bonded in a distorted single-bond geometry to one Cs(1), two equivalent Cs(2), and one S(1) atom. In the fourth F site, F(3) is bonded in a distorted single-bond geometry to one Cs(1), two equivalent Cs(2), and one S(1) atom. In the fifth F site, F(4) is bonded in a distorted single-bond geometry to one Cs(1), two equivalent Cs(2), and one S(1) atom. In the sixth F site, F(5) is bonded in a single-bond geometry to one Cs(1), two equivalent Cs(2), and one S(1) atom.
Cs3H(SF6)2 crystallizes in the orthorhombic Pba2 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 16-coordinate geometry to two equivalent H(1), two equivalent F(1), two equivalent F(2), two equivalent F(3), two equivalent F(4), two equivalent F(5), and four equivalent F(6) atoms. There is one shorter (3.24 Å) and one longer (3.42 Å) Cs(1)-H(1) bond length. Both Cs(1)-F(1) bond lengths are 3.46 Å. Both Cs(1)-F(2) bond lengths are 3.28 Å. Both Cs(1)-F(3) bond lengths are 3.19 Å. Both Cs(1)-F(4) bond lengths are 3.40 Å. Both Cs(1)-F(5) bond lengths are 3.65 Å. There are two shorter (3.42 Å) and two longer (3.61 Å) Cs(1)-F(6) bond lengths. In the second Cs site, Cs(2) is bonded in a 12-coordinate geometry to two equivalent F(1), two equivalent F(2), two equivalent F(3), two equivalent F(4), two equivalent F(5), and two equivalent F(6) atoms. There is one shorter (3.19 Å) and one longer (3.55 Å) Cs(2)-F(1) bond length. There is one shorter (3.31 Å) and one longer (3.57 Å) Cs(2)-F(2) bond length. There is one shorter (3.34 Å) and one longer (3.61 Å) Cs(2)-F(3) bond length. There is one shorter (3.21 Å) and one longer (3.57 Å) Cs(2)-F(4) bond length. Both Cs(2)-F(5) bond lengths are 3.52 Å. There is one shorter (3.05 Å) and one longer (3.08 Å) Cs(2)-F(6) bond length. H(1) is bonded in a linear geometry to two equivalent Cs(1) and two equivalent F(6) atoms. Both H(1)-F(6) bond lengths are 1.14 Å. S(1) is bonded in a square pyramidal geometry to one F(1), one F(2), one F(3), one F(4), and one F(5) atom. The S(1)-F(1) bond length is 1.74 Å. The S(1)-F(2) bond length is 1.80 Å. The S(1)-F(3) bond length is 1.79 Å. The S(1)-F(4) bond length is 1.75 Å. The S(1)-F(5) bond length is 1.63 Å. There are six inequivalent F sites. In the first F site, F(6) is bonded in a single-bond geometry to two equivalent Cs(1), two equivalent Cs(2), and one H(1) atom. In the second F site, F(1) is bonded in a distorted single-bond geometry to one Cs(1), two equivalent Cs(2), and one S(1) atom. In the third F site, F(2) is bonded in a distorted single-bond geometry to one Cs(1), two equivalent Cs(2), and one S(1) atom. In the fourth F site, F(3) is bonded in a distorted single-bond geometry to one Cs(1), two equivalent Cs(2), and one S(1) atom. In the fifth F site, F(4) is bonded in a distorted single-bond geometry to one Cs(1), two equivalent Cs(2), and one S(1) atom. In the sixth F site, F(5) is bonded in a single-bond geometry to one Cs(1), two equivalent Cs(2), and one S(1) atom.