Materials Data on Mn4H2C8O17 by Materials Project

Abstract

(MnC2O4)4H2O crystallizes in the orthorhombic Pnc2 space group. The structure is three-dimensional and consists of two water molecules and one MnC2O4 framework. In the MnC2O4 framework, there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to seven O2- atoms to form distorted edge-sharing MnO7 pentagonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.18–2.37 Å. In the second Mn2+ site, Mn2+ is bonded to seven O2- atoms to form distorted edge-sharing MnO7 pentagonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.18–2.37 Å. There are four inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.27 Å) C–O bond length. In the fourth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one C3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Mn2+ and one C3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Mn2+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn2+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one C3+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one C3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one C3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one C3+ atom.