Materials Data on BeH14(I2O9)2 by Materials Project

Abstract

BeH14(O9I2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Be2+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.62 Å) and three longer (1.63 Å) Be–O bond length. There are seven 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 (1.69 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.63 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth 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. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent I5+ atoms. There are one shorter (1.82 Å) and one longer (2.56 Å) O–I bond lengths. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Be2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent I5+ atoms. There are one shorter (1.82 Å) and one longer (2.67 Å) O–I bond lengths. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two H1+ and one I5+ atom. The O–I bond length is 1.98 Å. In the sixth O2- site, O2- is bonded in a single-bond geometry to two I5+ atoms. There are one shorter (1.85 Å) and one longer (2.89 Å) O–I bond lengths. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two equivalent H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two H1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two I5+ atoms. There are one shorter (1.88 Å) and one longer (2.41 Å) O–I bond lengths. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 5-coordinate geometry to four O2- atoms. In the second I5+ site, I5+ is bonded in a 6-coordinate geometry to six O2- atoms.