Materials Data on Ba3LaY2(Cu3O7)2 by Materials Project

Abstract

Ba3LaY2(Cu3O7)2 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.06 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.21 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–2.95 Å. La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.51–2.94 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.39–2.43 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.38–2.50 Å. There are three inequivalent Cu+2.17+ sites. In the first Cu+2.17+ site, Cu+2.17+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–1.99 Å. In the second Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.34 Å. In the third Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.22 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, one La3+, two Y3+, and two equivalent Cu+2.17+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, one La3+, two Y3+, and two equivalent Cu+2.17+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one La3+, and two equivalent Cu+2.17+ atoms. In the fourth O2- site, O2- is bonded to four Ba2+ and two Cu+2.17+ atoms to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. In the fifth O2- site, O2- is bonded to two equivalent Ba2+, two equivalent La3+, and two Cu+2.17+ atoms to form distorted OBa2La2Cu2 octahedra that share corners with five OBa4Cu2 octahedra and edges with four equivalent OBa2La2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two equivalent Cu+2.17+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two equivalent Cu+2.17+ atoms.