Materials Data on RbB6H8O7 by Materials Project

Abstract

RbB5H7O6HBO1 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of eight borinic acid molecules and two RbB5H7O6 sheets oriented in the (0, 0, 1) direction. In each RbB5H7O6 sheet, Rb is bonded in a 12-coordinate geometry to three H and nine O atoms. There are two shorter (2.89 Å) and one longer (3.02 Å) Rb–H bond lengths. There are a spread of Rb–O bond distances ranging from 2.95–3.32 Å. There are five inequivalent B sites. In the first B site, B is bonded in a single-bond geometry to one O atom. The B–O bond length is 1.44 Å. In the second B site, B is bonded in a single-bond geometry to one O atom. The B–O bond length is 1.46 Å. In the third B site, B is bonded in a single-bond geometry to one O atom. The B–O bond length is 1.45 Å. In the fourth B site, B is bonded in a single-bond geometry to one O atom. The B–O bond length is 1.45 Å. In the fifth B site, B is bonded in a single-bond geometry to one O atom. The B–O bond length is 1.45 Å. There are seven inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to two equivalent Rb and one O atom. The H–O bond length is 0.99 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the seventh H site, H is bonded in a single-bond geometry to one Rb and one O atom. The H–O bond length is 1.00 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one B, and one H atom. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent Rb, one B, and one H atom. In the third O site, O is bonded in a bent 120 degrees geometry to two equivalent Rb, one B, and one H atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one B, and one H atom. In the fifth O site, O is bonded in a water-like geometry to one Rb and two H atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Rb, one B, and one H atom.