DOI: 10.17188/1751544
title: Materials Data on Y20Cu6(Pb3Se14)3 by Materials Project

description: Y20Cu6(Pb3Se14)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, corners with three PbSe7 pentagonal bipyramids, a cornercorner with one CuSe4 tetrahedra, edges with five YSe6 octahedra, and an edgeedge with one YSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 1–48°. There are a spread of Y–Se bond distances ranging from 2.84–2.91 Å. In the second Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, a cornercorner with one PbSe7 pentagonal bipyramid, corners with three YSe7 pentagonal bipyramids, a cornercorner with one CuSe4 tetrahedra, and edges with five YSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–60°. There are a spread of Y–Se bond distances ranging from 2.84–2.94 Å. In the third Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, corners with three PbSe7 pentagonal bipyramids, a cornercorner with one CuSe4 tetrahedra, edges with five YSe6 octahedra, and an edgeedge with one PbSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 1–49°. There are a spread of Y–Se bond distances ranging from 2.82–2.92 Å. In the fourth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, a cornercorner with one PbSe7 pentagonal bipyramid, a cornercorner with one CuSe4 tetrahedra, edges with five YSe6 octahedra, and an edgeedge with one YSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 4–53°. There are a spread of Y–Se bond distances ranging from 2.79–3.00 Å. In the fifth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, a cornercorner with one PbSe7 pentagonal bipyramid, corners with two equivalent YSe7 pentagonal bipyramids, a cornercorner with one CuSe4 tetrahedra, edges with five YSe6 octahedra, and an edgeedge with one PbSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 5–54°. There are a spread of Y–Se bond distances ranging from 2.77–3.00 Å. In the sixth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, corners with three PbSe7 pentagonal bipyramids, a cornercorner with one CuSe4 tetrahedra, edges with five YSe6 octahedra, and an edgeedge with one PbSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–55°. There are a spread of Y–Se bond distances ranging from 2.84–2.96 Å. In the seventh Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with two YSe6 octahedra, a cornercorner with one PbSe7 pentagonal bipyramid, edges with two YSe6 octahedra, an edgeedge with one YSe7 pentagonal bipyramid, edges with two PbSe7 pentagonal bipyramids, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Y–Se bond distances ranging from 2.83–2.90 Å. In the eighth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with two YSe6 octahedra, corners with two YSe7 pentagonal bipyramids, edges with two YSe6 octahedra, an edgeedge with one YSe7 pentagonal bipyramid, an edgeedge with one PbSe7 pentagonal bipyramid, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Y–Se bond distances ranging from 2.84–2.95 Å. In the ninth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with two YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, a cornercorner with one PbSe7 pentagonal bipyramid, edges with two YSe6 octahedra, edges with three PbSe7 pentagonal bipyramids, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–49°. There are a spread of Y–Se bond distances ranging from 2.82–2.92 Å. In the tenth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with two YSe6 octahedra, a cornercorner with one PbSe7 pentagonal bipyramid, edges with two YSe6 octahedra, edges with two YSe7 pentagonal bipyramids, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Y–Se bond distances ranging from 2.80–2.94 Å. In the eleventh Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with two YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, a cornercorner with one PbSe7 pentagonal bipyramid, edges with two YSe6 octahedra, an edgeedge with one YSe7 pentagonal bipyramid, an edgeedge with one PbSe7 pentagonal bipyramid, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Y–Se bond distances ranging from 2.79–2.93 Å. In the twelfth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with two YSe6 octahedra, corners with two PbSe7 pentagonal bipyramids, edges with two YSe6 octahedra, an edgeedge with one YSe7 pentagonal bipyramid, edges with two PbSe7 pentagonal bipyramids, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Y–Se bond distances ranging from 2.84–2.91 Å. In the thirteenth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, corners with two PbSe7 pentagonal bipyramids, edges with five YSe6 octahedra, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–43°. There are a spread of Y–Se bond distances ranging from 2.85–2.94 Å. In the fourteenth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, a cornercorner with one PbSe7 pentagonal bipyramid, edges with five YSe6 octahedra, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–42°. There are a spread of Y–Se bond distances ranging from 2.86–2.90 Å. In the fifteenth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, corners with two PbSe7 pentagonal bipyramids, edges with five YSe6 octahedra, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–41°. There are a spread of Y–Se bond distances ranging from 2.86–2.91 Å. In the sixteenth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, edges with five YSe6 octahedra, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–41°. There are a spread of Y–Se bond distances ranging from 2.86–2.91 Å. In the seventeenth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, edges with five YSe6 octahedra, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–42°. There are a spread of Y–Se bond distances ranging from 2.86–2.90 Å. In the eighteenth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, a cornercorner with one PbSe7 pentagonal bipyramid, edges with five YSe6 octahedra, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–44°. There are a spread of Y–Se bond distances ranging from 2.85–2.92 Å. In the nineteenth Y3+ site, Y3+ is bonded to seven Se2- atoms to form distorted YSe7 pentagonal bipyramids that share corners with eight YSe6 octahedra, a cornercorner with one CuSe4 tetrahedra, edges with four YSe6 octahedra, and a faceface with one PbSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 22–70°. There are a spread of Y–Se bond distances ranging from 2.77–3.28 Å. In the twentieth Y3+ site, Y3+ is bonded to seven Se2- atoms to form distorted YSe7 pentagonal bipyramids that share corners with eight YSe6 octahedra, a cornercorner with one CuSe4 tetrahedra, edges with four YSe6 octahedra, and a faceface with one PbSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 21–70°. There are a spread of Y–Se bond distances ranging from 2.76–3.29 Å. There are six inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one YSe6 octahedra, a cornercorner with one PbSe7 pentagonal bipyramid, corners with two CuSe4 tetrahedra, and edges with four YSe6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Cu–Se bond distances ranging from 2.46–2.51 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one YSe6 octahedra, corners with two CuSe4 tetrahedra, and edges with four YSe6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Cu–Se bond distances ranging from 2.42–2.52 Å. In the third Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one YSe6 octahedra, a cornercorner with one PbSe7 pentagonal bipyramid, corners with two CuSe4 tetrahedra, and edges with four YSe6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Cu–Se bond distances ranging from 2.47–2.51 Å. In the fourth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, corners with two CuSe4 tetrahedra, and edges with four YSe6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are one shorter (2.45 Å) and three longer (2.50 Å) Cu–Se bond lengths. In the fifth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one YSe6 octahedra, a cornercorner with one PbSe7 pentagonal bipyramid, corners with two CuSe4 tetrahedra, and edges with four YSe6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Cu–Se bond distances ranging from 2.46–2.51 Å. In the sixth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, corners with two CuSe4 tetrahedra, and edges with four YSe6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Cu–Se bond distances ranging from 2.46–2.50 Å. There are nine inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.93–3.61 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.93–3.58 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.95–3.57 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.93–3.63 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.90–3.61 Å. In the six