Materials Data on CsRu2C8(ClO4)2 by Materials Project

CsRu2C4(O4Cl)2(C)4 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional and consists of sixteen methane molecules and one CsRu2C4(O4Cl)2 framework. In the CsRu2C4(O4Cl)2 framework, Cs1+ is bonded in a 10-coordinate geometry to six O2- and four equivalent Cl1- atoms. There are a spread of Cs–O bond distances ranging from 3.17–3.67 Å. There are two shorter (3.46 Å) and two longer (3.60 Å) Cs–Cl bond lengths. Ru+4.50+ is bonded in a square pyramidal geometry to four O2- and one Cl1- atom. There are a spread of Ru–O bond distances ranging from 2.04–2.06 Å. The Ru–Cl bond length is 2.45 Å. There are two inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the second C1+ site, C1+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.30 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Ru+4.50+, and one C1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Ru+4.50+, and one C1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ru+4.50+ and one C1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Ru+4.50+, and one C1+ atom. Cl1- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one Ru+4.50+ atom.