Li2MgZr2H4(OF3)4 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(2), one F(1), one F(3), and two equivalent F(6) atoms to form distorted edge-sharing LiOF4 trigonal bipyramids. Mg(1) is bonded in an octahedral geometry to two equivalent O(1), two equivalent F(2), and two equivalent F(4) atoms. Zr(1) is bonded in a 8-coordinate geometry to one F(1), one F(2), one F(4), one F(6), two equivalent F(3), and two equivalent F(5) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) and one F(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(1) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mg(1), one H(1), and one H(2) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Li(1) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Li(1), one Zr(1), and one H(1) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Mg(1) and one Zr(1) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Li(1) and two equivalent Zr(1) atoms. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Mg(1) and one Zr(1) atom. In the fifth F site, F(5) is bonded in a bent 120 degrees geometry to two equivalent Zr(1) atoms. In the sixth F site, F(6) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li(1) and one Zr(1) atom.
Li2MgZr2H4(OF3)4 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(2), one F(1), one F(3), and two equivalent F(6) atoms to form distorted edge-sharing LiOF4 trigonal bipyramids. The Li(1)-O(2) bond length is 2.17 Å. The Li(1)-F(1) bond length is 1.91 Å. The Li(1)-F(3) bond length is 2.13 Å. There is one shorter (1.93 Å) and one longer (1.97 Å) Li(1)-F(6) bond length. Mg(1) is bonded in an octahedral geometry to two equivalent O(1), two equivalent F(2), and two equivalent F(4) atoms. Both Mg(1)-O(1) bond lengths are 2.06 Å. Both Mg(1)-F(2) bond lengths are 2.03 Å. Both Mg(1)-F(4) bond lengths are 2.00 Å. Zr(1) is bonded in a 8-coordinate geometry to one F(1), one F(2), one F(4), one F(6), two equivalent F(3), and two equivalent F(5) atoms. The Zr(1)-F(1) bond length is 2.08 Å. The Zr(1)-F(2) bond length is 2.07 Å. The Zr(1)-F(4) bond length is 2.07 Å. The Zr(1)-F(6) bond length is 2.08 Å. There is one shorter (2.25 Å) and one longer (2.31 Å) Zr(1)-F(3) bond length. There is one shorter (2.19 Å) and one longer (2.22 Å) Zr(1)-F(5) bond length. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) and one F(1) atom. The H(1)-O(1) bond length is 0.99 Å. The H(1)-F(1) bond length is 1.66 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(1) atom. The H(2)-O(1) bond length is 0.98 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mg(1), one H(1), and one H(2) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Li(1) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Li(1), one Zr(1), and one H(1) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Mg(1) and one Zr(1) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Li(1) and two equivalent Zr(1) atoms. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Mg(1) and one Zr(1) atom. In the fifth F site, F(5) is bonded in a bent 120 degrees geometry to two equivalent Zr(1) atoms. In the sixth F site, F(6) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li(1) and one Zr(1) atom.