Materials Data on Sr2CrO4 by Materials Project

Abstract

Sr2CrO4 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 2.50–2.71 Å. Cr4+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.92 Å) and two longer (2.03 Å) Cr–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Cr4+ atoms. In the second O2- site, O2- is bonded to five equivalent Sr2+ and one Cr4+ atom to form a mixture of distorted corner and edge-sharing OSr5Cr octahedra. The corner-sharing octahedra tilt angles range from 0–6°.