Materials Data on TiMn9O20 by Materials Project

Abstract

TiMn9O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share edges with six MnO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.77–2.17 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share edges with six MnO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.79–2.20 Å. There are eighteen inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share an edgeedge with one TiO6 octahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.76–2.16 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share edges with two equivalent TiO6 octahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.77–2.16 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form distorted edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.77–2.16 Å. In the fourth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent TiO6 octahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.77–2.14 Å. In the fifth Mn4+ site, Mn4+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share an edgeedge with one TiO6 octahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.76–2.17 Å. In the sixth Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.75–2.13 Å. In the seventh Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.78–2.14 Å. In the eighth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share an edgeedge with one TiO6 octahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.77–2.13 Å. In the ninth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share an edgeedge with one TiO6 octahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.75–2.13 Å. In the tenth Mn4+ site, Mn4+ is bonded to six O2- atoms to form distorted edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.75–2.16 Å. In the eleventh Mn4+ site, Mn4+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share an edgeedge with one TiO6 octahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.77–2.15 Å. In the twelfth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share an edgeedge with one TiO6 octahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.77–2.13 Å. In the thirteenth Mn4+ site, Mn4+ is bonded to six O2- atoms to form distorted edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.77–2.16 Å. In the fourteenth Mn4+ site, Mn4+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share an edgeedge with one TiO6 octahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.77–2.15 Å. In the fifteenth Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.75–2.13 Å. In the sixteenth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share an edgeedge with one TiO6 octahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.75–2.13 Å. In the seventeenth Mn4+ site, Mn4+ is bonded to six O2- atoms to form distorted edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.75–2.16 Å. In the eighteenth Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.77–2.14 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two Mn4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two Mn4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two Mn4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two Mn4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two Mn4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two Mn4+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn4+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn4+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two Mn4+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two Mn4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two Mn4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two Mn4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two Mn4+ atoms. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn4+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn4+ atoms. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two Mn4+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn4+ atoms. In the fortieth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms.