Materials Data on ScMn2O4 by Materials Project

Abstract

ScMn2O4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent ScO6 octahedra, and edges with four equivalent MnO6 octahedra. There are four shorter (2.09 Å) and two longer (2.20 Å) Sc–O bond lengths. There are two inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six equivalent ScO6 octahedra and corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are two shorter (2.04 Å) and two longer (2.14 Å) Mn–O bond lengths. In the second Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four equivalent ScO6 octahedra. There are four shorter (2.03 Å) and two longer (2.25 Å) Mn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sc3+ and three Mn+2.50+ atoms to form a mixture of distorted edge and corner-sharing OScMn3 trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Sc3+ and two Mn+2.50+ atoms to form a mixture of distorted edge and corner-sharing OSc2Mn2 trigonal pyramids.