Materials Data on Y4Cu2O7 by Materials Project

Abstract

Y4Cu2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.22–2.60 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.75 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.84 Å) and two longer (2.36 Å) Cu–O bond lengths. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.82 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with six equivalent OY4Cu2 octahedra, corners with four OY4 tetrahedra, an edgeedge with one OY4Cu2 octahedra, and edges with four OY4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–65°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Y3+ and two equivalent Cu1+ atoms. In the third O2- site, O2- is bonded to four Y3+ and two Cu1+ atoms to form distorted OY4Cu2 octahedra that share corners with two equivalent OY4Cu2 octahedra, corners with twelve OY4 tetrahedra, edges with two equivalent OY4Cu2 octahedra, and edges with two OY4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with six equivalent OY4Cu2 octahedra, corners with four OY4 tetrahedra, an edgeedge with one OY4Cu2 octahedra, and edges with four OY4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–85°.