Materials Data on RbBaSiHO4 by Materials Project

Abstract

RbBaSiHO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 1-coordinate geometry to two equivalent H1+ and nine O2- atoms. There are one shorter (2.77 Å) and one longer (2.78 Å) Rb–H bond lengths. There are a spread of Rb–O bond distances ranging from 2.77–3.57 Å. Ba2+ is bonded to six O2- atoms to form distorted BaO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent BaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.66–2.92 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six equivalent BaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–53°. There is three shorter (1.64 Å) and one longer (1.74 Å) Si–O bond length. H1+ is bonded in a single-bond geometry to two equivalent Rb1+ and one O2- atom. The H–O bond length is 1.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, two equivalent Ba2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, two equivalent Ba2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+, one Ba2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one Ba2+, one Si4+, and one H1+ atom.