Materials Data on Mn5VO8 by Materials Project

VMn5O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of V–O bond distances ranging from 1.74–1.81 Å. There are five inequivalent Mn+2.20+ sites. In the first Mn+2.20+ site, Mn+2.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MnO6 octahedra, corners with three equivalent VO4 tetrahedra, and edges with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Mn–O bond distances ranging from 2.18–2.27 Å. In the second Mn+2.20+ site, Mn+2.20+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–17°. There are a spread of Mn–O bond distances ranging from 2.24–2.27 Å. In the third Mn+2.20+ site, Mn+2.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent VO4 tetrahedra, and edges with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–17°. There are a spread of Mn–O bond distances ranging from 2.16–2.28 Å. In the fourth Mn+2.20+ site, Mn+2.20+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are two shorter (1.93 Å) and four longer (2.22 Å) Mn–O bond lengths. In the fifth Mn+2.20+ site, Mn+2.20+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are four shorter (1.97 Å) and two longer (2.36 Å) Mn–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to six Mn+2.20+ atoms to form OMn6 octahedra that share a cornercorner with one OMn6 octahedra, corners with two equivalent OMn5 square pyramids, an edgeedge with one OMn6 octahedra, and edges with eight OMn5 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to five Mn+2.20+ atoms to form OMn5 square pyramids that share corners with two equivalent OMn6 octahedra, corners with three OMn5 square pyramids, edges with two equivalent OMn6 octahedra, and edges with five OMn5 square pyramids. The corner-sharing octahedral tilt angles are 11°. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two equivalent Mn+2.20+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one V5+ and three Mn+2.20+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Mn+2.20+ atoms. In the sixth O2- site, O2- is bonded to five Mn+2.20+ atoms to form OMn5 square pyramids that share corners with five OMn5 square pyramids, edges with three equivalent OMn6 octahedra, and edges with four OMn5 square pyramids.