Materials Data on Ba2ErZn2CuO7 by Materials Project

Abstract

Ba2ErCuZn2O7 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.07 Å. Er3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.44 Å) Er–O bond lengths. Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (2.00 Å) Cu–O bond length. Zn2+ is bonded to five O2- atoms to form distorted corner-sharing ZnO5 square pyramids. There are a spread of Zn–O bond distances ranging from 2.01–2.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Er3+, and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Er3+, and two equivalent Zn2+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+, one Cu3+, and one Zn2+ atom to form distorted OBa4ZnCu octahedra that share corners with nine OBa4ZnCu octahedra, edges with four equivalent OBa4ZnCu octahedra, and faces with two equivalent OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Cu3+ atoms to form distorted OBa4Cu2 octahedra that share corners with ten OBa4ZnCu octahedra, edges with two equivalent OBa4Cu2 octahedra, and faces with four equivalent OBa4ZnCu octahedra. The corner-sharing octahedra tilt angles range from 0–65°.