Materials Data on K3Mn2O8 by Materials Project

Abstract

K3Mn2O8 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.77–3.01 Å. In the second K site, K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.76–3.02 Å. In the third K site, K is bonded in a 12-coordinate geometry to six O atoms. There are four shorter (2.84 Å) and two longer (2.85 Å) K–O bond lengths. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.63 Å) and three longer (1.65 Å) Mn–O bond length. In the second Mn site, Mn is bonded in a tetrahedral geometry to four O atoms. There are a spread of Mn–O bond distances ranging from 1.63–1.65 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to four K and one Mn atom. In the second O site, O is bonded in a distorted single-bond geometry to four K and one Mn atom. In the third O site, O is bonded in a distorted single-bond geometry to one K and one Mn atom. In the fourth O site, O is bonded in a distorted single-bond geometry to four K and one Mn atom. In the fifth O site, O is bonded in a distorted single-bond geometry to four K and one Mn atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one K and one Mn atom.