Materials Data on Ba3Y2Cu2PtO10 by Materials Project

Abstract

Y2Ba3Cu2PtO10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.54–3.11 Å. In the second Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.74 Å) and four longer (2.75 Å) Ba–O bond lengths. Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share edges with two equivalent YO7 pentagonal bipyramids and a faceface with one PtO6 octahedra. There are a spread of Y–O bond distances ranging from 2.27–2.53 Å. Pt6+ is bonded to six O2- atoms to form PtO6 octahedra that share faces with two equivalent YO7 pentagonal bipyramids. There are two shorter (2.04 Å) and four longer (2.06 Å) Pt–O bond lengths. Cu1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ba2+, one Y3+, one Pt6+, and one Cu1+ atom to form a mixture of distorted edge, corner, and face-sharing OBa3YCuPt octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, two equivalent Y3+, and one Cu1+ atom. In the third O2- site, O2- is bonded to three Ba2+, one Y3+, one Pt6+, and one Cu1+ atom to form a mixture of distorted edge, corner, and face-sharing OBa3YCuPt octahedra. The corner-sharing octahedra tilt angles range from 0–74°.