Materials Data on Mg2Mn3O7 by Materials Project

Abstract

Mg2Mn3O7 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one Mg2Mn3O7 cluster. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Mg–O bond distances ranging from 1.77–2.23 Å. In the second Mg2+ site, Mg2+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.58 Å) and one longer (1.77 Å) Mg–O bond length. There are three inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.52 Å) and one longer (1.66 Å) Mn–O bond length. In the second Mn+3.33+ site, Mn+3.33+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.63 Å) and one longer (1.91 Å) Mn–O bond length. In the third Mn+3.33+ site, Mn+3.33+ is bonded in a distorted linear geometry to three O2- atoms. There are a spread of Mn–O bond distances ranging from 1.62–2.18 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and one Mn+3.33+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Mn+3.33+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Mg2+ and one Mn+3.33+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mn+3.33+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Mg2+ and two Mn+3.33+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Mn+3.33+ atom.