Materials Data on K11Mn4O16 by Materials Project

Abstract

K11Mn4O16 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are two shorter (2.81 Å) and three longer (2.83 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.94–3.02 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.17 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.64–2.79 Å. In the fifth K1+ site, K1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.97–2.99 Å. In the sixth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.64–2.81 Å. In the seventh K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.80–2.84 Å. In the eighth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.80–2.83 Å. There are three inequivalent Mn+5.25+ sites. In the first Mn+5.25+ site, Mn+5.25+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.69–1.71 Å. In the second Mn+5.25+ site, Mn+5.25+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.70–1.72 Å. In the third Mn+5.25+ site, Mn+5.25+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.70 Å) and three longer (1.72 Å) Mn–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one Mn+5.25+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Mn+5.25+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one Mn+5.25+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one Mn+5.25+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one Mn+5.25+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Mn+5.25+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Mn+5.25+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one Mn+5.25+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one Mn+5.25+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one Mn+5.25+ atom.