Materials Data on ZrCd(CO2)8 by Materials Project

Abstract

ZrCd(CO2)8 crystallizes in the hexagonal P6_422 space group. The structure is three-dimensional. Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.19 Å) and four longer (2.24 Å) Zr–O bond lengths. Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.33 Å) and four longer (2.58 Å) Cd–O bond lengths. There are two inequivalent C+3.25+ sites. In the first C+3.25+ site, C+3.25+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.27 Å) C–O bond length. In the second C+3.25+ site, C+3.25+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.27 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cd2+ and one C+3.25+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cd2+ and one C+3.25+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Zr4+ and one C+3.25+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zr4+ and one C+3.25+ atom.