Materials Data on Ba2Y(Cu2O3)2 by Materials Project

Abstract

Ba2Y(Cu2O3)2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.10 Å. Y3+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. All Y–O bond lengths are 2.36 Å. There are two inequivalent Cu+1.25+ sites. In the first Cu+1.25+ site, Cu+1.25+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.90 Å) and two longer (1.95 Å) Cu–O bond length. In the second Cu+1.25+ site, Cu+1.25+ is bonded in a T-shaped geometry to three O2- atoms. There are two shorter (1.99 Å) and one longer (2.13 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+1.25+ atoms to form distorted OBa4Cu2 octahedra that share corners with four equivalent OBa4Cu2 octahedra, corners with five equivalent OBa2Cu3 trigonal bipyramids, edges with four equivalent OBa4Cu2 octahedra, and faces with two equivalent OBa2Cu3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 4°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+1.25+ atoms. In the third O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent Cu+1.25+ atoms to form distorted OBa2Cu3 trigonal bipyramids that share corners with five equivalent OBa4Cu2 octahedra, corners with four equivalent OBa2Cu3 trigonal bipyramids, edges with two equivalent OBa2Cu3 trigonal bipyramids, and faces with two equivalent OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°.