Materials Data on TiMn4O10 by Materials Project

Abstract

TiMn4O10 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m 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 is five shorter (1.98 Å) and one longer (1.99 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share edges with six MnO6 octahedra. There is four shorter (1.98 Å) and two longer (1.99 Å) Ti–O bond length. There are seven inequivalent Mn4+ sites. In the first 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 equivalent MnO6 octahedra. All Mn–O bond lengths are 1.95 Å. In the second 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. All Mn–O bond lengths are 1.94 Å. In the third 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 is two shorter (1.94 Å) and four longer (1.95 Å) Mn–O bond length. In the fourth 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 is one shorter (1.94 Å) and five longer (1.95 Å) Mn–O bond length. In the fifth 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 is three shorter (1.94 Å) and three longer (1.95 Å) Mn–O bond length. In the sixth 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 is five shorter (1.94 Å) and one longer (1.95 Å) Mn–O bond length. In the seventh 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 equivalent MnO6 octahedra. All Mn–O bond lengths are 1.95 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Ti4+ and two Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Ti4+ and two equivalent Mn4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ti4+ and two equivalent Mn4+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Ti4+ and two Mn4+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ti4+ and two equivalent Mn4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ti4+ and two Mn4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ti4+ and two Mn4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ti4+ and two equivalent Mn4+ atoms.