Materials Data on Mn3ReO6 by Materials Project

Abstract

Mn2MnReO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Re6+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–45°. There are a spread of Re–O bond distances ranging from 1.93–1.98 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are three shorter (2.15 Å) and one longer (2.21 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 39–45°. There are a spread of Mn–O bond distances ranging from 2.12–2.22 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Re6+ and two Mn2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Re6+ and two Mn2+ atoms. In the third O2- site, O2- is bonded to one Re6+ and three Mn2+ atoms to form distorted corner-sharing OMn3Re tetrahedra.