Materials Data on Sr2LuBiO6 by Materials Project

Abstract

BiLuSr2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c 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 2.53–2.98 Å. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–29°. All Lu–O bond lengths are 2.20 Å. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent LuO6 octahedra. The corner-sharing octahedra tilt angles range from 28–29°. All Bi–O bond lengths are 2.14 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Lu3+, and one Bi5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Lu3+, and one Bi5+ atom. In the third O2- site, O2- is bonded to two equivalent Sr2+, one Lu3+, and one Bi5+ atom to form distorted corner-sharing OSr2LuBi tetrahedra.