Materials Data on Ba2Yb2CuPtO8 by Materials Project

Abstract

Ba2Yb2PtCuO8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, a cornercorner with one PtO6 octahedra, corners with six YbO7 pentagonal bipyramids, faces with two equivalent BaO12 cuboctahedra, faces with three equivalent PtO6 octahedra, faces with three YbO7 pentagonal bipyramids, and faces with three equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Ba–O bond distances ranging from 2.81–3.21 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.21 Å. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share corners with four equivalent BaO12 cuboctahedra, a cornercorner with one YbO7 pentagonal bipyramid, corners with two equivalent CuO5 square pyramids, edges with five YbO7 pentagonal bipyramids, an edgeedge with one CuO5 square pyramid, a faceface with one BaO12 cuboctahedra, and a faceface with one PtO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.32–2.42 Å. In the second Yb3+ site, Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share corners with two equivalent BaO12 cuboctahedra, corners with two equivalent PtO6 octahedra, a cornercorner with one YbO7 pentagonal bipyramid, edges with three equivalent YbO7 pentagonal bipyramids, edges with two equivalent CuO5 square pyramids, faces with two equivalent BaO12 cuboctahedra, and a faceface with one PtO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Yb–O bond distances ranging from 2.29–2.44 Å. Pt5+ is bonded to six O2- atoms to form PtO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with two equivalent YbO7 pentagonal bipyramids, corners with three equivalent CuO5 square pyramids, faces with three equivalent BaO12 cuboctahedra, and faces with two YbO7 pentagonal bipyramids. There are a spread of Pt–O bond distances ranging from 1.98–2.10 Å. Cu1+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with three equivalent PtO6 octahedra, corners with two equivalent YbO7 pentagonal bipyramids, edges with three YbO7 pentagonal bipyramids, and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Cu–O bond distances ranging from 1.86–2.38 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one Yb3+, one Pt5+, and one Cu1+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, three Yb3+, and one Cu1+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Pt5+, and one Cu1+ atom. In the fourth O2- site, O2- is bonded to three Ba2+, two Yb3+, and one Pt5+ atom to form distorted corner-sharing OBa3Yb2Pt octahedra. The corner-sharing octahedral tilt angles are 2°. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ba2+, two Yb3+, and one Pt5+ atom.