Materials Data on NaCdH3(CO2)3 by Materials Project

Abstract

NaCd(HCO2)3 crystallizes in the orthorhombic Pcca space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with two equivalent CdO6 octahedra and edges with two equivalent NaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Na–O bond distances ranging from 2.33–2.57 Å. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with two equivalent NaO6 pentagonal pyramids and edges with two equivalent CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.35–2.37 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cd2+ and one C2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Cd2+, and one C2+ atom.