Materials Data on Cu19Se11 by Materials Project

Abstract

Cu19Se11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nineteen inequivalent Cu+1.16+ sites. In the first Cu+1.16+ site, Cu+1.16+ is bonded to four Se2- atoms to form corner-sharing CuSe4 trigonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.38–2.55 Å. In the second Cu+1.16+ site, Cu+1.16+ is bonded to four Se2- atoms to form distorted corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.35–2.63 Å. In the third Cu+1.16+ site, Cu+1.16+ is bonded in a 2-coordinate geometry to two equivalent Se2- atoms. There are one shorter (2.47 Å) and one longer (2.53 Å) Cu–Se bond lengths. In the fourth Cu+1.16+ site, Cu+1.16+ is bonded to four Se2- atoms to form distorted corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.42–2.60 Å. In the fifth Cu+1.16+ site, Cu+1.16+ is bonded to one Cu+1.16+ and four Se2- atoms to form CuCuSe4 tetrahedra that share corners with nine CuSe4 tetrahedra and edges with three equivalent CuCu3Se4 tetrahedra. The Cu–Cu bond length is 2.51 Å. There are a spread of Cu–Se bond distances ranging from 2.41–2.54 Å. In the sixth Cu+1.16+ site, Cu+1.16+ is bonded in a 3-coordinate geometry to four Cu+1.16+ and six Se2- atoms. There are one shorter (2.50 Å) and two longer (2.51 Å) Cu–Cu bond lengths. There are a spread of Cu–Se bond distances ranging from 2.51–3.23 Å. In the seventh Cu+1.16+ site, Cu+1.16+ is bonded to three equivalent Cu+1.16+ and four Se2- atoms to form distorted CuCu3Se4 tetrahedra that share corners with three equivalent CuSe4 tetrahedra and edges with nine CuCuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.47–2.56 Å. In the eighth Cu+1.16+ site, Cu+1.16+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.42–2.49 Å. In the ninth Cu+1.16+ site, Cu+1.16+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.51–2.54 Å. In the tenth Cu+1.16+ site, Cu+1.16+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.45–2.51 Å. In the eleventh Cu+1.16+ site, Cu+1.16+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.35–2.53 Å. In the twelfth Cu+1.16+ site, Cu+1.16+ is bonded to four Se2- atoms to form a mixture of distorted corner and edge-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.57–2.67 Å. In the thirteenth Cu+1.16+ site, Cu+1.16+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.41–2.57 Å. In the fourteenth Cu+1.16+ site, Cu+1.16+ is bonded to four Se2- atoms to form distorted corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.56–2.66 Å. In the fifteenth Cu+1.16+ site, Cu+1.16+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.44–2.57 Å. In the sixteenth Cu+1.16+ site, Cu+1.16+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.69–2.90 Å. In the seventeenth Cu+1.16+ site, Cu+1.16+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent Se2- atoms. There are one shorter (2.44 Å) and two longer (2.47 Å) Cu–Se bond lengths. In the eighteenth Cu+1.16+ site, Cu+1.16+ is bonded in a 2-coordinate geometry to three equivalent Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.65–3.03 Å. In the nineteenth Cu+1.16+ site, Cu+1.16+ is bonded in a 3-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.46–2.97 Å. There are eleven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 8-coordinate geometry to eight Cu+1.16+ atoms. In the second Se2- site, Se2- is bonded to four Cu+1.16+ atoms to form corner-sharing SeCu4 trigonal pyramids. In the third Se2- site, Se2- is bonded in a distorted hexagonal planar geometry to six Cu+1.16+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Cu+1.16+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to seven Cu+1.16+ atoms. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to seven Cu+1.16+ atoms. In the seventh Se2- site, Se2- is bonded to four Cu+1.16+ atoms to form corner-sharing SeCu4 tetrahedra. In the eighth Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu+1.16+ atoms. In the ninth Se2- site, Se2- is bonded in a body-centered cubic geometry to eight Cu+1.16+ atoms. In the tenth Se2- site, Se2- is bonded in a 7-coordinate geometry to eight Cu+1.16+ atoms. In the eleventh Se2- site, Se2- is bonded in a 3-coordinate geometry to ten Cu+1.16+ atoms.