Materials Data on Rb2NaH5(CO4)2 by Materials Project
Rb2NaH5(CO4)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to two H1+ and eight O2- atoms. There are one shorter (2.91 Å) and one longer (3.13 Å) Rb–H bond lengths. There are a spread of Rb–O bond distances ranging from 2.91–3.20 Å. Na1+ is bonded to six O2- atoms to form distorted corner-sharing NaO6 pentagonal pyramids. There are a spread of Na–O bond distances ranging from 2.37–2.59 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.37 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent Rb1+ and two O2- atoms. There is one shorter (1.09 Å) and one longer (1.38 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 1.00 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Rb1+, one Na1+, and two H1+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Na1+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, two equivalent Na1+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Na1+, one C4+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Rb1+, one C4+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one C4+ atom.