Materials Data on SrCaHf2O6 by Materials Project

Abstract

SrCaHf2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.94 Å. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.85 Å. Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 24–33°. There are a spread of Hf–O bond distances ranging from 2.08–2.12 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Hf4+ atoms to form distorted corner-sharing OCa2Hf2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Hf4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent Ca2+, and two equivalent Hf4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Ca2+, and two equivalent Hf4+ atoms.