Materials Data on ScMn2O5 by Materials Project

Abstract

ScMn2O5 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.02–2.21 Å. Mn+3.50+ 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 27–45°. There are a spread of Mn–O bond distances ranging from 1.91–2.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Sc3+ and two equivalent Mn+3.50+ atoms. In the second O2- site, O2- is bonded to one Sc3+ and three equivalent Mn+3.50+ atoms to form a mixture of edge and corner-sharing OScMn3 trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Sc3+ and two equivalent Mn+3.50+ atoms to form distorted OSc2Mn2 trigonal pyramids that share corners with four OSc2Mn2 trigonal pyramids and edges with four equivalent OScMn3 trigonal pyramids.