Materials Data on KMn3O6 by Materials Project

Abstract

KMn3O6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first 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 2.63–3.17 Å. In the second 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 2.63–3.18 Å. In the third 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 2.64–3.18 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 2.64–3.17 Å. There are twelve inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted edge-sharing MnO6 octahedra. There are four shorter (1.96 Å) and two longer (2.31 Å) Mn–O bond lengths. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted edge-sharing MnO6 octahedra. There are four shorter (1.96 Å) and two longer (2.31 Å) Mn–O bond lengths. In the third Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the fourth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the fifth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.98 Å. In the sixth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the seventh Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted edge-sharing MnO6 octahedra. There are four shorter (1.96 Å) and two longer (2.31 Å) Mn–O bond lengths. In the eighth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted edge-sharing MnO6 octahedra. There are four shorter (1.96 Å) and two longer (2.31 Å) Mn–O bond lengths. In the ninth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.98 Å. In the tenth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the eleventh Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.98 Å. In the twelfth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.67+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.67+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.67+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.67+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.67+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.67+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.67+ atoms. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one K1+ and three Mn+3.67+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.67+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one K1+ and three Mn+3.67+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.67+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.67+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one K1+ and three Mn+3.67+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.67+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one K1+ and three Mn+3.67+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and three Mn+3.67+ atoms. In the eighteenth O2- site, O2- is bonded to one K1+ and three Mn+3.67+ atoms to form distorted edge-sharing OKMn3 trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and three Mn+3.67+ atoms. In the twentieth O2- site, O2- is bonded to one K1+ and three Mn+3.67+ atoms to form distorted edge-sharing OKMn3 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to one K1+ and three Mn+3.67+ atoms to form distorted edge-sharing OKMn3 trigonal pyramids. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and three Mn+3.67+ atoms. In the twenty-third O2- site, O2- is bonded to one K1+ and three Mn+3.67+ atoms to form distorted edge-sharing OKMn3 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and three Mn+3.67+ atoms.