Materials Data on Sc(CO2)3 by Materials Project
Sc(CO2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sc2+ sites. In the first Sc2+ site, Sc2+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.11 Å) and two longer (2.13 Å) Sc–O bond lengths. In the second Sc2+ site, Sc2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.10–2.14 Å. There are three inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.25 Å. In the second C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) C–O bond length. In the third C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc2+ and one C+3.33+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc2+ and one C+3.33+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc2+ and one C+3.33+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc2+ and one C+3.33+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc2+ and one C+3.33+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc2+ and one C+3.33+ atom.