Materials Data on MnH12C2NCl3O2 by Materials Project

Abstract

MnH4O2Cl3(CH3)2NH2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of eight dimethylazanium molecules and four MnH4O2Cl3 ribbons oriented in the (0, 0, 1) direction. In each MnH4O2Cl3 ribbon, Mn2+ is bonded to two O2- and four Cl1- atoms to form corner-sharing MnCl4O2 octahedra. The corner-sharing octahedral tilt angles are 52°. Both Mn–O bond lengths are 2.23 Å. There are a spread of Mn–Cl bond distances ranging from 2.53–2.59 Å. There are four 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two equivalent Mn2+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mn2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mn2+ atom.