Materials Data on NaCoH3(CO2)3 by Materials Project

Abstract

NaCoH3(CO2)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share an edgeedge with one NaO6 octahedra and edges with two equivalent CoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.29–2.42 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share an edgeedge with one CoO6 octahedra and edges with two equivalent NaO6 octahedra. There are a spread of Co–O bond distances ranging from 2.07–2.21 Å. There are four inequivalent C2+ sites. In the first 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 1.26 Å. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.12 Å. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the third 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 fourth C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.12 Å. Both C–O bond lengths are 1.27 Å. There are four 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Co2+, and one C2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co2+, and one C2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co2+, and one C2+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co2+, and one C2+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one C2+ atom.