Materials Data on SI3O10 by Materials Project

Abstract

SO4(O2I)3 crystallizes in the orthorhombic Pna2_1 space group. The structure is one-dimensional and consists of eight sulfuric acid molecules and four O2I ribbons oriented in the (0, 1, 0) direction. In each O2I ribbon, there are twelve inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (1.91 Å) and one longer (2.12 Å) O–I bond lengths. In the second O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.79 Å. In the third O site, O is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (1.89 Å) and one longer (2.16 Å) O–I bond lengths. In the fourth O site, O is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (1.92 Å) and one longer (2.10 Å) O–I bond lengths. In the fifth O site, O is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (1.93 Å) and one longer (2.10 Å) O–I bond lengths. In the sixth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.79 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (1.90 Å) and one longer (2.13 Å) O–I bond lengths. In the eighth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.78 Å. In the ninth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.79 Å. In the tenth O site, O is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (1.87 Å) and one longer (2.23 Å) O–I bond lengths. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (1.89 Å) and one longer (2.17 Å) O–I bond lengths. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (1.89 Å) and one longer (2.17 Å) O–I bond lengths. There are six inequivalent I sites. In the first I site, I is bonded in a rectangular see-saw-like geometry to four O atoms. In the second I site, I is bonded in a rectangular see-saw-like geometry to four O atoms. In the third I site, I is bonded in a distorted trigonal non-coplanar geometry to three O atoms. In the fourth I site, I is bonded in a 3-coordinate geometry to three O atoms. In the fifth I site, I is bonded in a distorted trigonal non-coplanar geometry to three O atoms. In the sixth I site, I is bonded in a 4-coordinate geometry to three O atoms.