Materials Data on RbLiMoHO4 by Materials Project
RbLiMoHO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Rb–H bond length is 3.16 Å. There are a spread of Rb–O bond distances ranging from 2.87–3.25 Å. Li1+ is bonded in a distorted trigonal planar geometry to one H1+ and three O2- atoms. The Li–H bond length is 2.30 Å. There is two shorter (1.90 Å) and one longer (1.91 Å) Li–O bond length. Mo5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.82 Å. H1+ is bonded in a 1-coordinate geometry to one Rb1+ and one Li1+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Li1+, and one Mo5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Mo5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Li1+, and one Mo5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one Li1+, and one Mo5+ atom.