Materials Data on Sr2HfO4 by Materials Project

Abstract

Sr2HfO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.92 Å. Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.06 Å) and two longer (2.10 Å) Hf–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Sr2+ and one Hf4+ atom to form distorted OSr5Hf octahedra that share corners with seventeen OSr5Hf octahedra, edges with eight equivalent OSr5Hf octahedra, and faces with four equivalent OSr4Hf2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Hf4+ atoms to form distorted OSr4Hf2 octahedra that share corners with fourteen OSr5Hf octahedra, edges with two equivalent OSr4Hf2 octahedra, and faces with eight OSr5Hf octahedra. The corner-sharing octahedra tilt angles range from 0–55°.