Materials Data on Ba2Y2CuPtO8 by Materials Project

Abstract

Y2Ba2CuPtO8 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 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.23 Å. In the second 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 2.86–3.39 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with two equivalent PtO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, edges with three equivalent YO7 pentagonal bipyramids, edges with two equivalent CuO5 square pyramids, and a faceface with one PtO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Y–O bond distances ranging from 2.26–2.44 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one YO7 pentagonal bipyramid, corners with two equivalent CuO5 square pyramids, edges with five YO7 pentagonal bipyramids, an edgeedge with one CuO5 square pyramid, and a faceface with one PtO6 octahedra. There are a spread of Y–O bond distances ranging from 2.30–2.42 Å. Pt5+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with two equivalent YO7 pentagonal bipyramids, corners with three equivalent CuO5 square pyramids, and faces with two YO7 pentagonal bipyramids. There are a spread of Pt–O bond distances ranging from 2.04–2.11 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 YO7 pentagonal bipyramids, and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Cu–O bond distances ranging from 2.00–2.14 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ba2+, two Y3+, and one Pt5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, three Y3+, and one Cu1+ atom. In the third O2- site, O2- is bonded to three Ba2+, one Y3+, one Pt5+, and one Cu1+ atom to form a mixture of distorted corner, edge, and face-sharing OBa3YCuPt octahedra. The corner-sharing octahedra tilt angles range from 55–68°. In the fourth O2- site, O2- is bonded to three Ba2+, two Y3+, and one Pt5+ atom to form a mixture of distorted corner and face-sharing OBa3Y2Pt octahedra. The corner-sharing octahedra tilt angles range from 2–68°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Pt5+, and one Cu1+ atom.