Materials Data on Sr2TiO4 by Materials Project
Sr2TiO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm 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 2.49–2.78 Å. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.96 Å) and two longer (2.01 Å) Ti–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Ti4+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the second O2- site, O2- is bonded to five equivalent Sr2+ and one Ti4+ atom to form distorted OSr5Ti octahedra that share corners with seventeen OSr4Ti2 octahedra, edges with eight equivalent OSr5Ti octahedra, and faces with four equivalent OSr4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°.