Materials Data on Ba2ErReO6 by Materials Project

Abstract

Ba2ErReO6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent ErO6 octahedra, and faces with four equivalent ReO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.87–3.12 Å. Er3+ is bonded to six O2- atoms to form ErO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are two shorter (2.22 Å) and four longer (2.23 Å) Er–O bond lengths. Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six equivalent ErO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–7°. There is two shorter (1.99 Å) and four longer (2.00 Å) Re–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Er3+, and one Re5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Er3+, and one Re5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Er3+, and one Re5+ atom.