FeN3H12(OF2)3 crystallizes in the trigonal R3c space group. The structure consists of a FeN3H12(OF2)3 framework. Fe(1) is bonded in an octahedral geometry to three equivalent F(1) and three equivalent F(2) atoms. N(1) is bonded in a tetrahedral geometry to one H(2), one H(3), one H(4), and one O(1) atom. There are four inequivalent H sites. In the first H site, H(1) is bonded in a linear 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 N(1) atom. In the third H site, H(3) is bonded in a single-bond geometry to one N(1) and one F(2) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one N(1) atom. O(1) is bonded in a water-like geometry to one N(1) and one H(1) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to one Fe(1) and one H(1) atom. In the second F site, F(2) is bonded in a 2-coordinate geometry to one Fe(1) and one H(3) atom.
FeN3H12(OF2)3 crystallizes in the trigonal R3c space group. The structure consists of a FeN3H12(OF2)3 framework. Fe(1) is bonded in an octahedral geometry to three equivalent F(1) and three equivalent F(2) atoms. All Fe(1)-F(1) bond lengths are 1.99 Å. All Fe(1)-F(2) bond lengths are 1.96 Å. N(1) is bonded in a tetrahedral geometry to one H(2), one H(3), one H(4), and one O(1) atom. The N(1)-H(2) bond length is 1.04 Å. The N(1)-H(3) bond length is 1.05 Å. The N(1)-H(4) bond length is 1.04 Å. The N(1)-O(1) bond length is 1.42 Å. There are four inequivalent H sites. In the first H site, H(1) is bonded in a linear geometry to one O(1) and one F(1) atom. The H(1)-O(1) bond length is 1.02 Å. The H(1)-F(1) bond length is 1.46 Å. In the second H site, H(2) is bonded in a single-bond geometry to one N(1) atom. In the third H site, H(3) is bonded in a single-bond geometry to one N(1) and one F(2) atom. The H(3)-F(2) bond length is 1.61 Å. In the fourth H site, H(4) is bonded in a single-bond geometry to one N(1) atom. O(1) is bonded in a water-like geometry to one N(1) and one H(1) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to one Fe(1) and one H(1) atom. In the second F site, F(2) is bonded in a 2-coordinate geometry to one Fe(1) and one H(3) atom.