ZrH6O3F4 crystallizes in the triclinic P-1 space group. Zr(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one F(1), one F(3), one F(4), and two equivalent F(2) atoms. There are six inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to one O(1) and one F(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(1) and one F(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(2) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(2) and one F(4) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(3) and one F(1) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Zr(1), one H(1), and one H(2) atom. In the second O site, O(2) is bonded in a distorted water-like geometry to one Zr(1), one H(3), and one H(4) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to one Zr(1), one H(5), and one H(6) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to one Zr(1) and one H(5) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to two equivalent Zr(1) atoms. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Zr(1) and one H(1) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Zr(1), one H(2), and one H(4) atom.
ZrH6O3F4 crystallizes in the triclinic P-1 space group. Zr(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one F(1), one F(3), one F(4), and two equivalent F(2) atoms. The Zr(1)-O(1) bond length is 2.37 Å. The Zr(1)-O(2) bond length is 2.26 Å. The Zr(1)-O(3) bond length is 2.25 Å. The Zr(1)-F(1) bond length is 2.03 Å. The Zr(1)-F(3) bond length is 2.04 Å. The Zr(1)-F(4) bond length is 2.09 Å. There is one shorter (2.17 Å) and one longer (2.26 Å) Zr(1)-F(2) bond length. There are six inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to one O(1) and one F(3) atom. The H(1)-O(1) bond length is 1.00 Å. The H(1)-F(3) bond length is 1.58 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(1) and one F(4) atom. The H(2)-O(1) bond length is 1.00 Å. The H(2)-F(4) bond length is 1.65 Å. In the third H site, H(3) is bonded in a single-bond geometry to one O(2) atom. The H(3)-O(2) bond length is 0.99 Å. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(2) and one F(4) atom. The H(4)-O(2) bond length is 0.99 Å. The H(4)-F(4) bond length is 1.69 Å. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(3) and one F(1) atom. The H(5)-O(3) bond length is 1.00 Å. The H(5)-F(1) bond length is 1.63 Å. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(3) atom. The H(6)-O(3) bond length is 0.99 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Zr(1), one H(1), and one H(2) atom. In the second O site, O(2) is bonded in a distorted water-like geometry to one Zr(1), one H(3), and one H(4) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to one Zr(1), one H(5), and one H(6) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to one Zr(1) and one H(5) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to two equivalent Zr(1) atoms. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Zr(1) and one H(1) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Zr(1), one H(2), and one H(4) atom.