Materials Data on Mn3H24(O3F2)4 by Materials Project

Abstract

Mn(H2O)6(MnH4(OF2)2)2(H2O)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one manganese hexahydrate molecule, two water molecules, and two MnH4(OF2)2 clusters. In each MnH4(OF2)2 cluster, Mn+2.67+ is bonded in an octahedral geometry to two O2- and four F1- atoms. There are one shorter (2.21 Å) and one longer (2.33 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 1.88–1.91 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 1.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mn+2.67+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Mn+2.67+ and two H1+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Mn+2.67+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Mn+2.67+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Mn+2.67+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Mn+2.67+ atom.