Materials Data on Y(CuO2)3 by Materials Project

Abstract

Y(CuO2)3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Y(CuO2)3 sheet oriented in the (0, 1, 0) direction. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form edge-sharing YO6 octahedra. There are a spread of Y–O bond distances ranging from 2.16–2.33 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form edge-sharing YO6 octahedra. There are a spread of Y–O bond distances ranging from 2.15–2.32 Å. There are six inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.68 Å) and one longer (1.69 Å) Cu–O bond length. In the second Cu3+ site, Cu3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.69 Å) and one longer (1.75 Å) Cu–O bond length. In the third Cu3+ site, Cu3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.69 Å) and one longer (1.72 Å) Cu–O bond length. In the fourth Cu3+ site, Cu3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.69 Å) and one longer (1.75 Å) Cu–O bond length. In the fifth Cu3+ site, Cu3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.68 Å) and one longer (1.71 Å) Cu–O bond length. In the sixth Cu3+ site, Cu3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.69 Å) and one longer (1.72 Å) Cu–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cu3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one Cu3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Cu3+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one Cu3+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cu3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Cu3+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Y3+ and one Cu3+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Cu3+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one Cu3+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Cu3+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Cu3+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one Cu3+ atom.