Materials Data on NaMnH3(CO2)3 by Materials Project

Abstract

NaMnH3(CO2)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share edges with three equivalent MnO6 octahedra. There are three shorter (2.40 Å) and three longer (2.48 Å) Na–O bond lengths. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with three equivalent NaO6 octahedra. There are three shorter (2.22 Å) and three longer (2.23 Å) Mn–O bond lengths. C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. H1+ is bonded in a single-bond geometry to one C2+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn2+, and one C2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn2+, and one C2+ atom.