Materials Data on Rb8C4O7 by Materials Project
Rb8C3O7C crystallizes in the monoclinic Pm space group. The structure is three-dimensional and consists of one methane molecule and one Rb8C3O7 framework. In the Rb8C3O7 framework, there are five inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a bent 150 degrees geometry to two equivalent O2- atoms. Both Rb–O bond lengths are 3.17 Å. In the second Rb1+ site, Rb1+ is bonded in a distorted water-like geometry to two equivalent O2- atoms. Both Rb–O bond lengths are 2.66 Å. In the third Rb1+ site, Rb1+ is bonded in an L-shaped geometry to two O2- atoms. There are one shorter (2.71 Å) and one longer (2.81 Å) Rb–O bond lengths. In the fourth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.51–3.37 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.58–3.10 Å. There are two inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.28 Å. In the second C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one C+1.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one C+1.50+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Rb1+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one C+1.50+ atom.