Materials Data on Cu25Se26 by Materials Project

Abstract

Cu25Se26 is Covellite-like structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are forty-nine inequivalent Cu+2.08+ sites. In the first Cu+2.08+ site, Cu+2.08+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three SeCu3Se tetrahedra and corners with seven CuSe4 tetrahedra. There are three shorter (2.40 Å) and one longer (2.44 Å) Cu–Se bond lengths. In the second Cu+2.08+ site, Cu+2.08+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three SeCu3Se tetrahedra and corners with seven CuSe4 tetrahedra. There are three shorter (2.40 Å) and one longer (2.49 Å) Cu–Se bond lengths. In the third Cu+2.08+ site, Cu+2.08+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three SeCu3Se tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.40–2.44 Å. In the fourth Cu+2.08+ site, Cu+2.08+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.31–2.33 Å. In the fifth Cu+2.08+ site, Cu+2.08+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three SeCu3Se tetrahedra and corners with seven CuSe4 tetrahedra. There are one shorter (2.38 Å) and three longer (2.41 Å) Cu–Se bond lengths. In the sixth Cu+2.08+ site, Cu+2.08+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three SeCu3Se tetrahedra and corners with seven CuSe4 tetrahedra. There are three shorter (2.40 Å) and one longer (2.49 Å) Cu–Se bond lengths. In the seventh Cu+2.08+ site, Cu+2.08+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.31–2.34 Å. In the eighth Cu+2.08+ site, Cu+2.08+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three SeCu3Se tetrahedra and corners with seven CuSe4 tetrahedra. There are three shorter (2.40 Å) and one longer (2.49 Å) Cu–Se bond lengths. In the ninth Cu+2.08+ site, Cu+2.08+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.31–2.33 Å. In the tenth Cu+2.08+ site, Cu+2.08+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.27–2.35 Å. In the eleventh Cu+2.08+ site, Cu+2.08+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three SeCu3Se tetrahedra and corners with seven CuSe4 tetrahedra. There are three shorter (2.40 Å) and one longer (2.49 Å) Cu–Se bond lengths. In the twelfth Cu+2.08+ site, Cu+2.08+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three SeCu3Se tetrahedra and corners with seven CuSe4 tetrahedra. There are three shorter (2.40 Å) and one longer (2.48 Å) Cu–Se bond lengths. In the thirteenth Cu+2.08+ site, Cu+2.08+ is bonded in a trigonal planar geometry to three Se2- atoms. All Cu–Se bond lengths are 2.31 Å. In the fourteenth Cu+2.08+ site, Cu+2.08+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three SeCu3Se tetrahedra and corners with seven CuSe4 tetrahedra. There are three shorter (2.40 Å) and one longer (2.49 Å) Cu–Se bond lengths. In the fifteenth Cu+2.08+ site, Cu+2.08+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.31–2.33 Å. In the sixteenth Cu+2.08+ site, Cu+2.08+ is bonded in a trigonal planar geometry to three Se2- atoms. All Cu–Se bond lengths are 2.31 Å. In the seventeenth Cu+2.08+ site, Cu+2.08+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three SeCu3Se tetrahedra and corners with seven CuSe4 tetrahedra. There are three shorter (2.40 Å) and one longer (2.48 Å) Cu–Se bond lengths. In the eighteenth Cu+2.08+ site, Cu+2.08+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.31–2.34 Å. In the nineteenth Cu+2.08+ site, Cu+2.08+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three SeCu3Se tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.40–2.44 Å. In the twentieth Cu+2.08+ site, Cu+2.08+ is bonded in a trigonal planar geometry to three Se2- atoms. All Cu–Se bond lengths are 2.31 Å. In the twenty-first Cu+2.08+ site, Cu+2.08+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three SeCu3Se tetrahedra and corners with seven CuSe4 tetrahedra. There are three shorter (2.40 Å) and one longer (2.49 Å) Cu–Se bond lengths. In the twenty-second Cu+2.08+ site, Cu+2.08+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three SeCu3Se tetrahedra and corners with seven CuSe4 tetrahedra. There are three shorter (2.40 Å) and one longer (2.48 Å) Cu–Se bond lengths. In the twenty-third Cu+2.08+ site, Cu+2.08+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.31–2.33 Å. In the twenty-fourth Cu+2.08+ site, Cu+2.08+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three SeCu3Se tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.39–2.49 Å. In the twenty-fifth Cu+2.08+ site, Cu+2.08+ is bonded in a trigonal planar geometry to three Se2- atoms. All Cu–Se bond lengths are 2.31 Å. In the twenty-sixth Cu+2.08+ site, Cu+2.08+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three SeCu3Se tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.39–2.48 Å. In the twenty-seventh Cu+2.08+ site, Cu+2.08+ is bonded in a trigonal planar geometry to three Se2- atoms. There are two shorter (2.31 Å) and one longer (2.32 Å) Cu–Se bond lengths. In the twenty-eighth Cu+2.08+ site, Cu+2.08+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three SeCu3Se tetrahedra and corners with seven CuSe4 tetrahedra. There are three shorter (2.40 Å) and one longer (2.49 Å) Cu–Se bond lengths. In the twenty-ninth Cu+2.08+ site, Cu+2.08+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.31–2.33 Å. In the thirtieth Cu+2.08+ site, Cu+2.08+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.31–2.34 Å. In the thirty-first Cu+2.08+ site, Cu+2.08+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three SeCu3Se tetrahedra and corners with seven CuSe4 tetrahedra. There are three shorter (2.40 Å) and one longer (2.48 Å) Cu–Se bond lengths. In the thirty-second Cu+2.08+ site, Cu+2.08+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three SeCu3Se tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.40–2.44 Å. In the thirty-third Cu+2.08+ site, Cu+2.08+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.31–2.33 Å. In the thirty-fourth Cu+2.08+ site, Cu+2.08+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three SeCu3Se tetrahedra and corners with seven CuSe4 tetrahedra. There are three shorter (2.40 Å) and one longer (2.49 Å) Cu–Se bond lengths. In the thirty-fifth Cu+2.08+ site, Cu+2.08+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.30–2.34 Å. In the thirty-sixth Cu+2.08+ site, Cu+2.08+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three SeCu3Se tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.39–2.48 Å. In the thirty-seventh Cu+2.08+ site, Cu+2.08+ is bonded in a trigonal planar geometry to three Se2- atoms. All Cu–Se bond lengths are 2.31 Å. In the thirty-eighth Cu+2.08+ site, Cu+2.08+ is bonded in a trigonal planar geometry to three Se2- atoms. There are two shorter (2.32 Å) and one longer (2.33 Å) Cu–Se bond lengths. In the thirty-ninth Cu+2.08+ site, Cu+2.08+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three SeCu3Se tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.40–2.44 Å. In the fortieth Cu+2.08+ site, Cu+2.08+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.31–2.33 Å. In the forty-first Cu+2.08+ site, Cu+2.08+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three SeCu3Se tetrahedra and corners with seven CuSe4 tetrahedra. There are three shorter (2.40 Å) and one longer (2.44 Å) Cu–Se bond lengths. In the forty-second Cu+2.08+ site, Cu+2.08+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three SeCu3Se tetrahedra and corners with seven CuSe4 tetrahedra. There are three shorter (2.40 Å) and one longer (2.49 Å) Cu–Se bond lengths. In the forty-third Cu+2.08+ site, Cu+2.08+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.31–2.34 Å. In the forty-fourth Cu+2.08+ site, Cu+2.08+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three SeCu3Se tetrahedra and corners with seven CuSe4 tetrahedra. There are three shorter (2.40 Å) and one longer (2.49 Å) Cu–Se bond lengths. In the forty-fifth Cu+2.08+ site, Cu+2.08+ is bonded in a trigonal planar geometry to three Se2- atoms. All Cu–Se bond lengths are 2.31 Å. In the forty-sixth Cu+2.08+ site, Cu+2.08+ is bonded in a trigonal planar geometry to three Se2- atoms. All Cu–Se bond lengths are 2.31 Å. In the forty-seventh Cu+2.08+ site, Cu+2.08+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three SeCu3Se tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.40–2.44 Å. In the forty-eighth Cu+2.08+ site, Cu+2.08+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three SeCu3Se tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.39–2.48 Å. In the forty-ninth Cu+2.08+ site, Cu+2.08+ is bonded in a trigonal planar geometry to three Se2- atoms. There are one shorter (2.31 Å) and two longer (2.32 Å) Cu–Se bond lengths. There are fifty-two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a see-saw-like geometry to four Cu+2.08+ atoms. In the second Se2- site, Se2- is bonded to three Cu+2.08+ and one Se2- atom to form distorted SeCu3Se tetrahedra that share corners with three CuSe4 tetrahedra and corners with six SeCu3Se tetrahedra. The Se–Se bond length is 2.42 Å. In the third Se2- site, Se2- is bonded to three Cu+2.08+ and one Se2- atom to form distorted SeCu3Se tetrahedra that share corners with three CuSe4 tetrahedra, corners with six SeCu3Se tetrahedra, and a cornercorner with one SeCu5 trigonal bipyramid. In the fourth Se2- site, Se2- is bonded to five Cu+2.08+ atoms to form SeCu5 trigonal bipyramids that share corners with six SeCu3Se tetrahedra and corners with four SeCu5 trigonal bipyramids. In the fifth Se2- site, Se2- is bonded in a see-saw-like geometry to four Cu+2.08+ atoms. In the sixth Se2- site, Se2- is bonded in a T-shaped geometry to three Cu+2.08+ atoms. In the seventh Se2- site, Se2- is bonded to three Cu+2.08+ and one Se2- atom to form distorted SeCu3Se tetrahedra that share corners with three CuSe4 tetrahedra, corners with six SeCu3Se tetrahedra, and a cornercorner with one SeCu5 trigonal bipyramid. The Se–Se bond length is 2.42 Å. In the eighth Se2- site, Se2- is bonded