Materials Data on Cu4Se3O10 by Materials Project

Abstract

Cu4Se3O10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are sixteen inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–1.99 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–1.98 Å. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.48 Å. In the fourth Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.56 Å. In the fifth Cu2+ site, Cu2+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.31 Å. In the sixth Cu2+ site, Cu2+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.98–2.27 Å. In the seventh Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.69 Å. In the eighth Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–1.96 Å. In the ninth Cu2+ site, Cu2+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.35 Å. In the tenth Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.38 Å. In the eleventh Cu2+ site, Cu2+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.23 Å. In the twelfth Cu2+ site, Cu2+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.39 Å. In the thirteenth Cu2+ site, Cu2+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.19 Å. In the fourteenth Cu2+ site, Cu2+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.29 Å. In the fifteenth Cu2+ site, Cu2+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.28 Å. In the sixteenth Cu2+ site, Cu2+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.28 Å. There are twelve inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.69 Å) and two longer (1.77 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.78 Å. In the third Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.68 Å) and two longer (1.77 Å) Se–O bond length. In the fourth Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.79 Å. In the fifth Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.78 Å. In the sixth Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.77 Å. In the seventh Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.76 Å. In the eighth Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.79 Å. In the ninth Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.75 Å) Se–O bond length. In the tenth Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.78 Å. In the eleventh Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.76 Å. In the twelfth Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.77 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Cu2+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cu2+ and one Se4+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one Se4+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se4+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Se4+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one Se4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cu2+ and one Se4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one Se4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Se4+ atom. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Se4+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Se4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Se4+ atom. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Se4+ atom. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Se4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Se4+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se4+ atom. In the twenty-seventh O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Se4+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se4+ atom. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one Se4+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Se4+ atom. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one Se4+ atom. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Se4+ atom. In the thirty-third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se4+ atom. In the thirty-fourth O2- site, O2- is bonded to four Cu2+ atoms to form edge-sharing OCu4 tetrahedra. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Se4+ atom. In the thirty-sixth O2- site, O2- is bonded to four Cu2+ atoms to form edge-sharing OCu4 tetrahedra. In the thirty-seventh O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Se4+ atom. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one Se4+ atom. In the thirty-ninth O2- site, O2- is bonded to four Cu2+ atoms to form edge-sharing OCu4 tetrahedra. In the fortieth O2- site, O2- is bonded to four Cu2+ atoms to form edge-sharing OCu4 tetrahedra.