Materials Data on RbNaB4H4O13 by Materials Project

Abstract

(RbNaB4(HO3)4)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two oxygen molecules and one RbNaB4(HO3)4 framework. In the RbNaB4(HO3)4 framework, Rb is bonded in a 10-coordinate geometry to one H and nine O atoms. The Rb–H bond length is 3.04 Å. There are a spread of Rb–O bond distances ranging from 2.83–3.49 Å. Na is bonded in a 4-coordinate geometry to one H and four O atoms. The Na–H bond length is 2.51 Å. There are a spread of Na–O bond distances ranging from 2.32–2.67 Å. There are four inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.55 Å. In the fourth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.46 Å) and two longer (1.51 Å) B–O bond length. There are four inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to one Na and two O atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the second H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. In the third H site, H is bonded in a single-bond geometry to one Rb and one O atom. The H–O bond length is 0.97 Å. In the fourth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two B and one H atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two B and one H atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Rb and two B atoms. In the fourth O site, O is bonded in a trigonal planar geometry to two B and one H atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the sixth O site, O is bonded in a distorted water-like geometry to one Rb, one Na, one B, and one H atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Rb, one B, and one H atom. In the eighth O site, O is bonded in a water-like geometry to one Rb, one B, and one H atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one Rb, one Na, one B, and one H atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one Na atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and one O atom. The O–O bond length is 1.23 Å. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one O atom.