Materials Data on MnHC3O4 by Materials Project

Abstract

MnC3HO4 is Magnesium structured and crystallizes in the trigonal P-3 space group. The structure is zero-dimensional and consists of two MnC3HO4 clusters. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to three equivalent C+1.67+ and three equivalent O2- atoms to form edge-sharing MnC3O3 octahedra. All Mn–C bond lengths are 1.83 Å. All Mn–O bond lengths are 2.09 Å. In the second Mn2+ site, Mn2+ is bonded to three C+1.67+ and three O2- atoms to form edge-sharing MnC3O3 octahedra. There is two shorter (1.83 Å) and one longer (1.84 Å) Mn–C bond length. There are a spread of Mn–O bond distances ranging from 2.09–2.12 Å. There are four inequivalent C+1.67+ sites. In the first C+1.67+ site, C+1.67+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.67+ site, C+1.67+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.67+ site, C+1.67+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.17 Å. In the fourth C+1.67+ site, C+1.67+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.67+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Mn2+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Mn2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.67+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.67+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.67+ atom.