Materials Data on Sr4Hf3O10 by Materials Project

Abstract

Sr4Hf3O10 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–3.23 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.02 Å. There are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 0–24°. There are two shorter (2.08 Å) and four longer (2.10 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Hf–O bond distances ranging from 2.07–2.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Sr2+ and two equivalent Hf4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Hf4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two Hf4+ atoms. In the fourth O2- site, O2- is bonded to five equivalent Sr2+ and one Hf4+ atom to form a mixture of distorted edge and corner-sharing OSr5Hf octahedra. The corner-sharing octahedral tilt angles are 8°.