Materials Data on Sr2TiMnO5 by Materials Project

Abstract

Sr2TiMnO5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–3.17 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ti–O bond distances ranging from 1.91–2.11 Å. Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Mn–O bond distances ranging from 2.06–2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Ti4+, and one Mn2+ atom. In the third O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Mn2+ atoms to form corner-sharing OSr2Mn2 tetrahedra.