Materials Data on Zn2Cu2O5 by Materials Project

Abstract

Cu2Zn2O5 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to five O2- atoms to form corner-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.85–2.03 Å. In the second Cu3+ site, Cu3+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.85–2.03 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.06–2.41 Å. In the second Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.06–2.41 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Cu3+ and four Zn2+ atoms to form distorted OZn4Cu2 octahedra that share corners with eight OZn2Cu2 tetrahedra, corners with four OZn2Cu2 trigonal pyramids, edges with two equivalent OZn4Cu2 octahedra, edges with two OZn2Cu2 tetrahedra, and edges with four OZn2Cu2 trigonal pyramids. In the second O2- site, O2- is bonded to two Cu3+ and two equivalent Zn2+ atoms to form OZn2Cu2 tetrahedra that share corners with four equivalent OZn4Cu2 octahedra, corners with four OZn2Cu2 tetrahedra, corners with four equivalent OZn2Cu2 trigonal pyramids, an edgeedge with one OZn4Cu2 octahedra, and edges with two equivalent OZn2Cu2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 18–61°. In the third O2- site, O2- is bonded to two Cu3+ and two equivalent Zn2+ atoms to form OZn2Cu2 tetrahedra that share corners with four equivalent OZn4Cu2 octahedra, corners with four OZn2Cu2 tetrahedra, corners with four equivalent OZn2Cu2 trigonal pyramids, an edgeedge with one OZn4Cu2 octahedra, and edges with two equivalent OZn2Cu2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 18–61°. In the fourth O2- site, O2- is bonded to two equivalent Cu3+ and two Zn2+ atoms to form distorted OZn2Cu2 trigonal pyramids that share corners with two equivalent OZn4Cu2 octahedra, corners with four equivalent OZn2Cu2 tetrahedra, corners with two equivalent OZn2Cu2 trigonal pyramids, edges with two equivalent OZn4Cu2 octahedra, edges with two equivalent OZn2Cu2 tetrahedra, and an edgeedge with one OZn2Cu2 trigonal pyramid. The corner-sharing octahedral tilt angles are 58°. In the fifth O2- site, O2- is bonded to two equivalent Cu3+ and two Zn2+ atoms to form distorted OZn2Cu2 trigonal pyramids that share corners with two equivalent OZn4Cu2 octahedra, corners with four equivalent OZn2Cu2 tetrahedra, corners with two equivalent OZn2Cu2 trigonal pyramids, edges with two equivalent OZn4Cu2 octahedra, edges with two equivalent OZn2Cu2 tetrahedra, and an edgeedge with one OZn2Cu2 trigonal pyramid. The corner-sharing octahedral tilt angles are 58°.