DOI: 10.17188/1730297
title: Materials Data on RbH2(IO3)3 by Materials Project

description: RbH2(O3I)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to one H1+ and nine O2- atoms. The Rb–H bond length is 3.03 Å. There are a spread of Rb–O bond distances ranging from 2.95–3.52 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.23 Å. In the third Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to one H1+ and ten O2- atoms. The Rb–H bond length is 2.99 Å. There are a spread of Rb–O bond distances ranging from 2.90–3.55 Å. There are six 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 (1.67 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the third 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 (1.70 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one Rb1+ and two O2- atoms. There is one shorter (1.02 Å) and one longer (1.65 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 0.99 Å. In the sixth 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 (1.66 Å) H–O bond length. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and one I5+ atom. The O–I bond length is 1.81 Å. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+, two H1+, and one I5+ atom. The O–I bond length is 1.85 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one H1+, and one I5+ atom. The O–I bond length is 1.96 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ 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 I5+ atom. The O–I bond length is 1.97 Å. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and one I5+ atom. The O–I bond length is 1.80 Å. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Rb1+, two H1+, and one I5+ atom. The O–I bond length is 1.85 Å. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one H1+, and one I5+ atom. The O–I bond length is 1.96 Å. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.82 Å. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one H1+, and two I5+ atoms. There are one shorter (1.97 Å) and one longer (2.86 Å) O–I bond lengths. In the thirteenth O2- site, O2- is bonded in a water-like geometry to one Rb1+, two H1+, and one I5+ atom. The O–I bond length is 2.51 Å. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+ and two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.59 Å) O–I bond lengths. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.78 Å) O–I bond lengths. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+ and two I5+ atoms. There are one shorter (1.85 Å) and one longer (2.35 Å) O–I bond lengths. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one I5+ atom. The O–I bond length is 1.81 Å. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two I5+ atoms. There are one shorter (1.86 Å) and one longer (2.45 Å) O–I bond lengths. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two I5+ atoms. There are one shorter (1.90 Å) and one longer (2.30 Å) O–I bond lengths. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.89 Å) O–I bond lengths. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+ and two I5+ atoms. There are one shorter (1.88 Å) and one longer (2.30 Å) O–I bond lengths. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and two I5+ atoms. There are one shorter (1.81 Å) and one longer (2.76 Å) O–I bond lengths. In the twenty-fourth O2- site, O2- is bonded in a single-bond geometry to one I5+ atom. The O–I bond length is 1.82 Å. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+ and two I5+ atoms. There are one shorter (2.00 Å) and one longer (2.02 Å) O–I bond lengths. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one I5+ atom. The O–I bond length is 1.80 Å. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one H1+, and one I5+ atom. The O–I bond length is 1.82 Å. There are nine inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- atoms. In the third I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the fourth I5+ site, I5+ is bonded in a 4-coordinate geometry to four O2- atoms. In the fifth I5+ site, I5+ is bonded in a 6-coordinate geometry to six O2- atoms. In the sixth I5+ site, I5+ is bonded in a 4-coordinate geometry to four O2- atoms. In the seventh I5+ site, I5+ is bonded in a 6-coordinate geometry to six O2- atoms. In the eighth I5+ site, I5+ is bonded in a 4-coordinate geometry to four O2- atoms. In the ninth I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms.