Materials Data on Y4(Cu2O5)3 by Materials Project

Abstract

Y4(Cu2O5)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are four 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 2.27–2.58 Å. In the second Y3+ site, Y3+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.35 Å. In the third 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 2.26–2.64 Å. In the fourth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.73 Å. There are six inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.81–1.99 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 1.81–1.98 Å. In the third Cu3+ site, Cu3+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.80–1.98 Å. In the fourth Cu3+ site, Cu3+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.77–1.87 Å. In the fifth Cu3+ site, Cu3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.76–1.86 Å. In the sixth Cu3+ site, Cu3+ is bonded in a T-shaped geometry to three O2- atoms. There is two shorter (1.77 Å) and one longer (1.90 Å) Cu–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Y3+ and three Cu3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and three Cu3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and three Cu3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Y3+ and one Cu3+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Y3+ and one Cu3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Y3+ and one Cu3+ atom. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Y3+ and one Cu3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Y3+ and one Cu3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Y3+ and one Cu3+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Cu3+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Y3+ and one Cu3+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Y3+ and one Cu3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Y3+ and one Cu3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Cu3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Y3+ and one Cu3+ atom.