Materials Data on Ba2YCuO5 by Materials Project

Ba2YCuO5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.91–3.01 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Y–O bond lengths are 2.13 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.12 Å) and four longer (2.34 Å) Y–O bond lengths. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent YO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.85 Å) and four longer (2.13 Å) Cu–O bond length. In the second Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.92 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+, one Y3+, and one Cu3+ atom to form a mixture of distorted face, edge, and corner-sharing OBa4YCu octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Y3+, and one Cu3+ atom. In the third O2- site, O2- is bonded to four equivalent Ba2+, one Y3+, and one Cu3+ atom to form a mixture of distorted face, edge, and corner-sharing OBa4YCu octahedra. The corner-sharing octahedra tilt angles range from 0–66°.