DOI: 10.17188/1699784
title: Materials Data on H6I3NO9 by Materials Project

description: NH4H2(IO3)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of two ammonium molecules and one H2(O3I)3 framework. In the H2(O3I)3 framework, there are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.71 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.55 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two I3+ atoms. There are one shorter (1.86 Å) and one longer (2.52 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one I3+ atom. The O–I bond length is 1.82 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one H1+ and one I3+ atom. The O–I bond length is 1.83 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one H1+ and one I3+ atom. The O–I bond length is 1.82 Å. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one I3+ atom. The O–I bond length is 1.84 Å. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one I3+ atom. The O–I bond length is 1.94 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one I3+ atom. The O–I bond length is 1.92 Å. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one I3+ atom. The O–I bond length is 1.91 Å. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one I3+ atom. The O–I bond length is 1.85 Å. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two I3+ atoms. There are one shorter (1.88 Å) and one longer (2.61 Å) O–I bond lengths. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one I3+ atom. The O–I bond length is 1.82 Å. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one I3+ atom. The O–I bond length is 1.81 Å. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one I3+ atom. The O–I bond length is 1.83 Å. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one I3+ atom. The O–I bond length is 1.84 Å. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one I3+ atom. The O–I bond length is 1.93 Å. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one I3+ atom. The O–I bond length is 1.84 Å. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two I3+ atoms. There are one shorter (1.82 Å) and one longer (2.55 Å) O–I bond lengths. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two I3+ atoms. There are one shorter (1.83 Å) and one longer (2.49 Å) O–I bond lengths. There are six inequivalent I3+ sites. In the first I3+ site, I3+ is bonded in a 6-coordinate geometry to four O2- atoms. In the second I3+ site, I3+ is bonded in a distorted octahedral geometry to six O2- atoms. In the third I3+ site, I3+ is bonded in a 3-coordinate geometry to three O2- atoms. In the fourth I3+ site, I3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. In the fifth I3+ site, I3+ is bonded in a 5-coordinate geometry to three O2- atoms. In the sixth I3+ site, I3+ is bonded in a 3-coordinate geometry to three O2- atoms.