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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cu9Se5 by Materials Project

Cu9Se5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Cu+1.11+ sites. In the first Cu+1.11+ site, Cu+1.11+ 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 2.46–2.50 Å. In the second Cu+1.11+ site, Cu+1.11+ 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 2.47–2.49 Å. In the third Cu+1.11+ site, Cu+1.11+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are two shorter (2.47 Å) and two longer (2.49 Å) Cu–Se bond lengths. In the fourth Cu+1.11+ site, Cu+1.11+ 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 2.48–2.51 Å. In the fifth Cu+1.11+ site, Cu+1.11+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are two shorter (2.50 Å) and two longer (2.52 Å) Cu–Se bond lengths. In the sixth Cu+1.11+ site, Cu+1.11+ 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 2.48–2.51 Å. In the seventh Cu+1.11+ site, Cu+1.11+ 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 2.46–2.49 Å. In the eighth Cu+1.11+ site, Cu+1.11+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. All Cu–Se bond lengths are 2.49 Å. In the ninth Cu+1.11+ site, Cu+1.11+ 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 2.47–2.49 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a body-centered cubic geometry to eight Cu+1.11+ atoms. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu+1.11+ atoms. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu+1.11+ atoms. In the fourth Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu+1.11+ atoms. In the fifth Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu+1.11+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu9Se5 by Materials Project

Cu9Se5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Cu+1.11+ sites. In the first Cu+1.11+ site, Cu+1.11+ is bonded to four Se2- atoms to form distorted corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.43–2.61 Å. In the second Cu+1.11+ site, Cu+1.11+ is bonded to four Se2- atoms to form distorted corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.44–2.64 Å. In the third Cu+1.11+ site, Cu+1.11+ is bonded to four Se2- atoms to form distorted corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.49–2.70 Å. In the fourth Cu+1.11+ site, Cu+1.11+ is bonded in a trigonal planar geometry to three Se2- atoms. There are two shorter (2.39 Å) and one longer (2.41 Å) Cu–Se bond lengths. In the fifth Cu+1.11+ site, Cu+1.11+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are two shorter (2.40 Å) and one longer (2.41 Å) Cu–Se bond lengths. In the sixth Cu+1.11+ site, Cu+1.11+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are three shorter (2.48 Å) and one longer (2.49 Å) Cu–Se bond lengths. In the seventh Cu+1.11+ site, Cu+1.11+ is bonded to four Se2- atoms to form distorted corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.49–2.66 Å. In the eighth Cu+1.11+ site, Cu+1.11+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are two shorter (2.41 Å) and one longer (2.43 Å) Cu–Se bond lengths. In the ninth Cu+1.11+ site, Cu+1.11+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.40–2.45 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted hexagonal pyramidal geometry to seven Cu+1.11+ atoms. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to six Cu+1.11+ atoms. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu+1.11+ atoms. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Cu+1.11+ atoms. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Cu+1.11+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu9Se5 by Materials Project

Cu9Se5 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Cu+1.11+ sites. In the first Cu+1.11+ site, Cu+1.11+ is bonded to four Se2- atoms to form distorted corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.44–2.65 Å. In the second Cu+1.11+ site, Cu+1.11+ is bonded to four Se2- atoms to form distorted corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.50–2.70 Å. In the third Cu+1.11+ site, Cu+1.11+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.40–2.43 Å. In the fourth Cu+1.11+ site, Cu+1.11+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. All Cu–Se bond lengths are 2.49 Å. In the fifth Cu+1.11+ site, Cu+1.11+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are two shorter (2.42 Å) and one longer (2.46 Å) Cu–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu+1.11+ atoms. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to six Cu+1.11+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to six Cu+1.11+ atoms.

36 MATERIALS SCIENCE↗