Materials Data on Mn7CrO16 by Materials Project

Abstract

CrMn7O16 is trigonal omega-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share edges with six MnO6 octahedra. There is four shorter (1.95 Å) and two longer (1.96 Å) Cr–O bond length. There are four inequivalent Mn+4.14+ sites. In the first Mn+4.14+ site, Mn+4.14+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent CrO6 octahedra and edges with four equivalent MnO6 octahedra. All Mn–O bond lengths are 1.94 Å. In the second Mn+4.14+ site, Mn+4.14+ is bonded to six O2- atoms to form MnO6 octahedra that share an edgeedge with one CrO6 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 third Mn+4.14+ site, Mn+4.14+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is two shorter (1.94 Å) and four longer (1.95 Å) Mn–O bond length. In the fourth Mn+4.14+ site, Mn+4.14+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. All Mn–O bond lengths are 1.94 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Cr3+ and two Mn+4.14+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cr3+ and two equivalent Mn+4.14+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+4.14+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+4.14+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+4.14+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+4.14+ atoms.