DOE OSTI2020
Y4(Cu2O5)3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are eight inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing YO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Y–O bond distances ranging from 2.19–2.42 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing YO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 29–63°. There are a spread of Y–O bond distances ranging from 2.17–2.51 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing YO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Y–O bond distances ranging from 2.20–2.48 Å. In the fourth Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing YO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Y–O bond distances ranging from 2.17–2.46 Å. In the fifth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.20–2.51 Å. In the sixth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted corner-sharing YO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Y–O bond distances ranging from 2.14–2.43 Å. In the seventh Y3+ site, Y3+ is bonded to six O2- atoms to form distorted corner-sharing YO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Y–O bond distances ranging from 2.17–2.42 Å. In the eighth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.18–2.53 Å. There are twelve inequivalent Cu3+ sites. In the first 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 1.82–1.84 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 1.82–1.87 Å. In the third 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 1.83–1.91 Å. In the fourth Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.82 Å) and three longer (1.84 Å) Cu–O bond length. In the fifth 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 1.82–1.89 Å. In the sixth Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is three shorter (1.85 Å) and one longer (1.89 Å) Cu–O bond length. In the seventh Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.83 Å) and three longer (1.84 Å) Cu–O bond length. In the eighth 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 1.83–1.91 Å. In the ninth 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 1.82–1.88 Å. In the tenth Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.83 Å) and three longer (1.84 Å) Cu–O bond length. In the eleventh 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 1.84–1.89 Å. In the twelfth 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 1.82–1.88 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Cu3+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Y3+ and one Cu3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Cu3+ atom. 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 planar geometry to two Y3+ and one Cu3+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Y3+ and two Cu3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Y3+ and two Cu3+ atoms. In the ninth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Y3+ and two Cu3+ atoms. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Y3+ and two Cu3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Y3+ and two Cu3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Y3+ and two Cu3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and two Cu3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and two Cu3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cu3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and two Cu3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and two Cu3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cu3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Y3+ and two Cu3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Y3+ and two Cu3+ atoms. In the twenty-first O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Y3+ and two Cu3+ atoms. In the twenty-second O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Y3+ and two Cu3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Y3+ and two Cu3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Y3+ and two Cu3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Y3+ and one Cu3+ atom. In the twenty-sixth O2- site, O2- is bonded in a trigonal planar geometry to two Y3+ and one Cu3+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Cu3+ atom. In the twenty-eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Y3+ and one Cu3+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Cu3+ atom. In the thirtieth O2- site, O2- is bonded in a trigonal planar geometry to two Y3+ and one Cu3+ atom.