Materials Data on Ba2Lu2CuPtO8 by Materials Project

Abstract

Ba2Lu2PtCuO8 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 in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.37 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 2.65–3.24 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share a cornercorner with one LuO7 pentagonal bipyramid, corners with two equivalent CuO5 square pyramids, edges with five LuO7 pentagonal bipyramids, an edgeedge with one CuO5 square pyramid, and a faceface with one PtO6 octahedra. There are a spread of Lu–O bond distances ranging from 2.25–2.40 Å. In the second Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share corners with two equivalent PtO6 octahedra, a cornercorner with one LuO7 pentagonal bipyramid, edges with three equivalent LuO7 pentagonal bipyramids, edges with two equivalent CuO5 square pyramids, and a faceface with one PtO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Lu–O bond distances ranging from 2.21–2.46 Å. Pt5+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with two equivalent LuO7 pentagonal bipyramids, corners with three equivalent CuO5 square pyramids, and faces with two LuO7 pentagonal bipyramids. There are a spread of Pt–O bond distances ranging from 2.04–2.09 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 LuO7 pentagonal bipyramids, and edges with three LuO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Cu–O bond distances ranging from 2.00–2.13 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ba2+, one Lu3+, one Pt5+, and one Cu1+ atom to form a mixture of distorted edge, corner, and face-sharing OBa3LuCuPt octahedra. The corner-sharing octahedra tilt angles range from 54–68°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, three Lu3+, 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 Lu3+, and one Pt5+ atom to form a mixture of distorted corner and face-sharing OBa3Lu2Pt octahedra. The corner-sharing octahedra tilt angles range from 3–68°. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ba2+, two Lu3+, and one Pt5+ atom.