DOI: 10.17188/1284124
title: Materials Data on Cu29Se19 by Materials Project

description: Cu29Se19 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are twenty-nine inequivalent Cu+1.31+ sites. In the first Cu+1.31+ site, Cu+1.31+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are one shorter (2.47 Å) and three longer (2.53 Å) Cu–Se bond lengths. In the second Cu+1.31+ site, Cu+1.31+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are one shorter (2.39 Å) and three longer (2.47 Å) Cu–Se bond lengths. In the third Cu+1.31+ site, Cu+1.31+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are three shorter (2.47 Å) and one longer (2.64 Å) Cu–Se bond lengths. In the fourth Cu+1.31+ site, Cu+1.31+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are three shorter (2.44 Å) and one longer (2.52 Å) Cu–Se bond lengths. In the fifth Cu+1.31+ site, Cu+1.31+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are three shorter (2.47 Å) and one longer (2.48 Å) Cu–Se bond lengths. In the sixth Cu+1.31+ site, Cu+1.31+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. All Cu–Se bond lengths are 2.47 Å. In the seventh Cu+1.31+ site, Cu+1.31+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are three shorter (2.47 Å) and one longer (2.48 Å) Cu–Se bond lengths. In the eighth Cu+1.31+ site, Cu+1.31+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are three shorter (2.47 Å) and one longer (2.49 Å) Cu–Se bond lengths. In the ninth Cu+1.31+ site, Cu+1.31+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are three shorter (2.45 Å) and one longer (2.49 Å) Cu–Se bond lengths. In the tenth Cu+1.31+ site, Cu+1.31+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are one shorter (2.44 Å) and three longer (2.53 Å) Cu–Se bond lengths. In the eleventh Cu+1.31+ site, Cu+1.31+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.50 Å) Cu–Se bond lengths. In the twelfth Cu+1.31+ site, Cu+1.31+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are three shorter (2.49 Å) and one longer (2.56 Å) Cu–Se bond lengths. In the thirteenth Cu+1.31+ site, Cu+1.31+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are three shorter (2.45 Å) and one longer (2.66 Å) Cu–Se bond lengths. In the fourteenth Cu+1.31+ site, Cu+1.31+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are three shorter (2.45 Å) and one longer (2.53 Å) Cu–Se bond lengths. In the fifteenth Cu+1.31+ site, Cu+1.31+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are one shorter (2.39 Å) and three longer (2.46 Å) Cu–Se bond lengths. In the sixteenth Cu+1.31+ site, Cu+1.31+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are three shorter (2.46 Å) and one longer (2.51 Å) Cu–Se bond lengths. In the seventeenth Cu+1.31+ site, Cu+1.31+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are one shorter (2.47 Å) and three longer (2.52 Å) Cu–Se bond lengths. In the eighteenth Cu+1.31+ site, Cu+1.31+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are three shorter (2.46 Å) and one longer (2.49 Å) Cu–Se bond lengths. In the nineteenth Cu+1.31+ site, Cu+1.31+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are one shorter (2.45 Å) and three longer (2.48 Å) Cu–Se bond lengths. In the twentieth Cu+1.31+ site, Cu+1.31+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are one shorter (2.46 Å) and three longer (2.47 Å) Cu–Se bond lengths. In the twenty-first Cu+1.31+ site, Cu+1.31+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. All Cu–Se bond lengths are 2.47 Å. In the twenty-second Cu+1.31+ site, Cu+1.31+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. All Cu–Se bond lengths are 2.47 Å. In the twenty-third Cu+1.31+ site, Cu+1.31+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are one shorter (2.45 Å) and three longer (2.47 Å) Cu–Se bond lengths. In the twenty-fourth Cu+1.31+ site, Cu+1.31+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are three shorter (2.46 Å) and one longer (2.49 Å) Cu–Se bond lengths. In the twenty-fifth Cu+1.31+ site, Cu+1.31+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are one shorter (2.44 Å) and three longer (2.49 Å) Cu–Se bond lengths. In the twenty-sixth Cu+1.31+ site, Cu+1.31+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are three shorter (2.46 Å) and one longer (2.51 Å) Cu–Se bond lengths. In the twenty-seventh Cu+1.31+ site, Cu+1.31+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are one shorter (2.40 Å) and three longer (2.51 Å) Cu–Se bond lengths. In the twenty-eighth Cu+1.31+ site, Cu+1.31+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are three shorter (2.46 Å) and one longer (2.53 Å) Cu–Se bond lengths. In the twenty-ninth Cu+1.31+ site, Cu+1.31+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are three shorter (2.41 Å) and one longer (2.70 Å) Cu–Se bond lengths. There are nineteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Cu+1.31+ atoms to form distorted corner-sharing SeCu5 trigonal bipyramids. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu+1.31+ atoms. In the third Se2- site, Se2- is bonded in a distorted pentagonal planar geometry to five Cu+1.31+ atoms. In the fourth Se2- site, Se2- is bonded to four Cu+1.31+ atoms to form corner-sharing SeCu4 tetrahedra. In the fifth Se2- site, Se2- is bonded to four Cu+1.31+ atoms to form corner-sharing SeCu4 tetrahedra. In the sixth Se2- site, Se2- is bonded to four Cu+1.31+ atoms to form corner-sharing SeCu4 tetrahedra. In the seventh Se2- site, Se2- is bonded to four Cu+1.31+ atoms to form corner-sharing SeCu4 tetrahedra. In the eighth Se2- site, Se2- is bonded to four Cu+1.31+ atoms to form corner-sharing SeCu4 tetrahedra. In the ninth Se2- site, Se2- is bonded to four Cu+1.31+ atoms to form corner-sharing SeCu4 tetrahedra. In the tenth Se2- site, Se2- is bonded in a distorted pentagonal planar geometry to five Cu+1.31+ atoms. In the eleventh Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu+1.31+ atoms. In the twelfth Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu+1.31+ atoms. In the thirteenth Se2- site, Se2- is bonded in a body-centered cubic geometry to eight Cu+1.31+ atoms. In the fourteenth Se2- site, Se2- is bonded in a body-centered cubic geometry to eight Cu+1.31+ atoms. In the fifteenth Se2- site, Se2- is bonded in a body-centered cubic geometry to eight Cu+1.31+ atoms. In the sixteenth Se2- site, Se2- is bonded in a body-centered cubic geometry to eight Cu+1.31+ atoms. In the seventeenth Se2- site, Se2- is bonded in a body-centered cubic geometry to eight Cu+1.31+ atoms. In the eighteenth Se2- site, Se2- is bonded in a body-centered cubic geometry to eight Cu+1.31+ atoms. In the nineteenth Se2- site, Se2- is bonded in a body-centered cubic geometry to eight Cu+1.31+ atoms.