Materials Data on K3Mn4O8 by Materials Project

Abstract

K3Mn4O8 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.59–3.14 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 2.60–3.03 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 2.66–3.01 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 2.62–2.91 Å. In the fifth 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 2.66–2.97 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 2.63–3.05 Å. In the seventh 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 2.61–3.02 Å. In the eighth 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 2.65–2.75 Å. In the ninth 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 2.65–2.78 Å. In the tenth 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 2.64–2.89 Å. In the eleventh 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 2.68–2.93 Å. In the twelfth 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 2.61–2.91 Å. There are sixteen inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.35 Å. In the second Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.35 Å. In the third Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.05 Å. In the fourth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.37 Å. In the fifth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.36 Å. In the sixth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.34 Å. In the seventh Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form distorted edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.39 Å. In the eighth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.37 Å. In the ninth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.06 Å. In the tenth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.07 Å. In the eleventh Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.43 Å. In the twelfth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form distorted edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.39 Å. In the thirteenth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form distorted edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.49 Å. In the fourteenth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form distorted edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.38 Å. In the fifteenth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form distorted edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.48 Å. In the sixteenth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.06 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and three Mn+3.25+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mn+3.25+ atoms. In the third O2- site, O2- is bonded to two K1+ and three Mn+3.25+ atoms to form distorted edge-sharing OK2Mn3 square pyramids. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three K1+ and three Mn+3.25+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and three Mn+3.25+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mn+3.25+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to three K1+ and three Mn+3.25+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to three K1+ and three Mn+3.25+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mn+3.25+ atoms. In the tenth O2- site, O2- is bonded to two K1+ and three Mn+3.25+ atoms to form distorted edge-sharing OK2Mn3 square pyramids. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mn+3.25+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mn+3.25+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mn+3.25+ atoms. In the fourteenth O2- site, O2- is bonded to two K1+ and three Mn+3.25+ atoms to form distorted edge-sharing OK2Mn3 square pyramids. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mn+3.25+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mn+3.25+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mn+3.25+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mn+3.25+ atoms. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mn+3.25+ atoms. In the twentieth O2- site, O2- is bonded to two K1+ and three Mn+3.25+ atoms to form distorted edge-sharing OK2Mn3 trigonal bipyramids. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mn+3.25+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mn+3.25+ atoms. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mn+3.25+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mn+3.25+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and three Mn+3.25+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and three Mn+3.25+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted square pyramidal geometry to two K1+ and three Mn+3.25+ atoms. In the twenty-eighth O2- site, O2- is bonded to two K1+ and three Mn+3.25+ atoms to form distorted edge-sharing OK2Mn3 square pyramids. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and three Mn+3.25+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and three Mn+3.25+ atoms. In the thirty-first O2- site, O2- is bonded in a 6-coordinate geometry to three K1+ and three Mn+3.25+ atoms. In the thirty-second O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mn+3.25+ atoms.