Materials Data on Ba2Cu2O5 by Materials Project

Ba2Cu2O5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted edge-sharing BaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.57–2.83 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.58–2.87 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.89 Å. In the second Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.88 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and two Cu3+ atoms to form a mixture of distorted corner and edge-sharing OBa2Cu2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Cu3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Cu3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Ba2+ and two Cu3+ atoms to form a mixture of distorted corner and edge-sharing OBa2Cu2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Cu3+ atom.