Materials Data on MnCo9O10 by Materials Project

Abstract

MnCo9O10 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six CoO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with ten CoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Mn–O bond lengths are 2.21 Å. There are five inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four CoO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with eleven CoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Co–O bond distances ranging from 2.13–2.18 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with ten CoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Co–O bond distances ranging from 2.13–2.19 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Co–O bond distances ranging from 2.14–2.17 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with ten CoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Co–O bond distances ranging from 2.13–2.20 Å. In the fifth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent CoO6 octahedra, and edges with twelve CoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Co–O bond distances ranging from 2.11–2.19 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to six Co2+ atoms to form OCo6 octahedra that share corners with six OMnCo5 octahedra and edges with twelve OCo6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded to six Co2+ atoms to form a mixture of edge and corner-sharing OCo6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O2- site, O2- is bonded to six Co2+ atoms to form OCo6 octahedra that share corners with six OMnCo5 octahedra and edges with twelve OCo6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth O2- site, O2- is bonded to two equivalent Mn2+ and four Co2+ atoms to form a mixture of edge and corner-sharing OMn2Co4 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth O2- site, O2- is bonded to one Mn2+ and five Co2+ atoms to form OMnCo5 octahedra that share corners with six OMnCo5 octahedra and edges with twelve OCo6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.