DOE OSTI2020
Y2Cu3(WO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with five WO6 octahedra. The corner-sharing octahedra tilt angles range from 36–53°. There are a spread of Y–O bond distances ranging from 2.22–2.39 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with five WO6 octahedra. The corner-sharing octahedra tilt angles range from 37–53°. There are a spread of Y–O bond distances ranging from 2.21–2.38 Å. There are six inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.74–2.32 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share a cornercorner with one YO6 octahedra and an edgeedge with one WO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of W–O bond distances ranging from 1.82–2.19 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four YO6 octahedra and an edgeedge with one WO6 octahedra. The corner-sharing octahedra tilt angles range from 37–53°. There are a spread of W–O bond distances ranging from 1.82–2.18 Å. In the fourth W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four YO6 octahedra and an edgeedge with one WO6 octahedra. The corner-sharing octahedra tilt angles range from 36–53°. There are a spread of W–O bond distances ranging from 1.82–2.18 Å. In the fifth W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share a cornercorner with one YO6 octahedra and an edgeedge with one WO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of W–O bond distances ranging from 1.82–2.19 Å. In the sixth W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.74–2.32 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–2.73 Å. In the second Cu2+ site, Cu2+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–2.61 Å. In the third Cu2+ site, Cu2+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–2.60 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one W6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Y3+, one W6+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one W6+ and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two W6+ and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cu2+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two W6+ and one Cu2+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Y3+, two W6+, and one Cu2+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two W6+ and one Cu2+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two W6+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one W6+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one W6+ and one Cu2+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+, one W6+, and one Cu2+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one W6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one W6+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two W6+ and one Cu2+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two W6+ and one Cu2+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cu2+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two W6+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to two W6+ and one Cu2+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Y3+, two W6+, and one Cu2+ atom.