Materials Data on Cu2Se by Materials Project

Abstract

Cu2Se crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are twenty-four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.34–2.41 Å. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Se2- atoms. There are two shorter (2.43 Å) and one longer (2.47 Å) Cu–Se bond lengths. In the third Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.35–2.88 Å. In the fourth Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.40–2.47 Å. In the fifth Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.40–2.53 Å. In the sixth Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.39–2.47 Å. In the seventh Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.39–2.50 Å. In the eighth Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.39–2.58 Å. In the ninth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.48–2.57 Å. In the tenth Cu1+ site, Cu1+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.38–2.48 Å. In the eleventh Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.45–2.52 Å. In the twelfth Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.37–2.43 Å. In the thirteenth Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.35–2.47 Å. In the fourteenth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.40–2.46 Å. In the fifteenth Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.36–2.40 Å. In the sixteenth Cu1+ site, Cu1+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.39–2.49 Å. In the seventeenth Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are two shorter (2.38 Å) and one longer (2.75 Å) Cu–Se bond lengths. In the eighteenth Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.38–2.48 Å. In the nineteenth Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.40–2.48 Å. In the twentieth Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.33–3.15 Å. In the twenty-first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.37–2.43 Å. In the twenty-second Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.41–2.48 Å. In the twenty-third Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.37–2.44 Å. In the twenty-fourth Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.37–2.53 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to six Cu1+ atoms. In the second Se2- site, Se2- is bonded in a distorted hexagonal planar geometry to six Cu1+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to six Cu1+ atoms. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Cu1+ atoms. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Cu1+ atoms. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to seven Cu1+ atoms. In the seventh Se2- site, Se2- is bonded in a 6-coordinate geometry to six Cu1+ atoms. In the eighth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Cu1+ atoms. In the ninth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Cu1+ atoms. In the tenth Se2- site, Se2- is bonded in a distorted hexagonal planar geometry to six Cu1+ atoms. In the eleventh Se2- site, Se2- is bonded in a 6-coordinate geometry to six Cu1+ atoms. In the twelfth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Cu1+ atoms.