Materials Data on In11Cu9Se20 by Materials Project

Abstract

Cu9In11Se20 is Enargite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four CuSe4 tetrahedra and corners with eight InSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.44–2.46 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four CuSe4 tetrahedra and corners with eight InSe4 tetrahedra. There are two shorter (2.45 Å) and two longer (2.46 Å) Cu–Se bond lengths. In the third Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four CuSe4 tetrahedra and corners with eight InSe4 tetrahedra. There are two shorter (2.45 Å) and two longer (2.46 Å) Cu–Se bond lengths. In the fourth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three CuSe4 tetrahedra and corners with nine InSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.44–2.47 Å. In the fifth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four CuSe4 tetrahedra and corners with eight InSe4 tetrahedra. All Cu–Se bond lengths are 2.45 Å. In the sixth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three CuSe4 tetrahedra and corners with nine InSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.44–2.48 Å. In the seventh Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three CuSe4 tetrahedra and corners with nine InSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.44–2.48 Å. In the eighth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four CuSe4 tetrahedra and corners with eight InSe4 tetrahedra. There are two shorter (2.45 Å) and two longer (2.46 Å) Cu–Se bond lengths. In the ninth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three CuSe4 tetrahedra and corners with nine InSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.44–2.48 Å. There are eleven inequivalent In+2.82+ sites. In the first In+2.82+ site, In+2.82+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four CuSe4 tetrahedra and corners with eight InSe4 tetrahedra. All In–Se bond lengths are 2.70 Å. In the second In+2.82+ site, In+2.82+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with five InSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.67–2.74 Å. In the third In+2.82+ site, In+2.82+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with five InSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.66–2.72 Å. In the fourth In+2.82+ site, In+2.82+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with five InSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.67–2.73 Å. In the fifth In+2.82+ site, In+2.82+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four InSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All In–Se bond lengths are 2.68 Å. In the sixth In+2.82+ site, In+2.82+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four InSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are three shorter (2.68 Å) and one longer (2.69 Å) In–Se bond lengths. In the seventh In+2.82+ site, In+2.82+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with five InSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are three shorter (2.67 Å) and one longer (2.72 Å) In–Se bond lengths. In the eighth In+2.82+ site, In+2.82+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with five InSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.67–2.73 Å. In the ninth In+2.82+ site, In+2.82+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with five InSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are three shorter (2.67 Å) and one longer (2.72 Å) In–Se bond lengths. In the tenth In+2.82+ site, In+2.82+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with five InSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are three shorter (2.67 Å) and one longer (2.73 Å) In–Se bond lengths. In the eleventh In+2.82+ site, In+2.82+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with five InSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are three shorter (2.67 Å) and one longer (2.72 Å) In–Se bond lengths. There are twenty inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Cu1+ and two In+2.82+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the second Se2- site, Se2- is bonded to two Cu1+ and two In+2.82+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the third Se2- site, Se2- is bonded to two Cu1+ and two In+2.82+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the fourth Se2- site, Se2- is bonded to two Cu1+ and two In+2.82+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the fifth Se2- site, Se2- is bonded to two Cu1+ and two In+2.82+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the sixth Se2- site, Se2- is bonded to two Cu1+ and two In+2.82+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the seventh Se2- site, Se2- is bonded to two Cu1+ and two In+2.82+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the eighth Se2- site, Se2- is bonded to two Cu1+ and two In+2.82+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the ninth Se2- site, Se2- is bonded to one Cu1+ and three In+2.82+ atoms to form corner-sharing SeIn3Cu tetrahedra. In the tenth Se2- site, Se2- is bonded to two Cu1+ and two In+2.82+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the eleventh Se2- site, Se2- is bonded to two Cu1+ and two In+2.82+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the twelfth Se2- site, Se2- is bonded to two Cu1+ and two In+2.82+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the thirteenth Se2- site, Se2- is bonded to two Cu1+ and two In+2.82+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the fourteenth Se2- site, Se2- is bonded to one Cu1+ and three In+2.82+ atoms to form corner-sharing SeIn3Cu tetrahedra. In the fifteenth Se2- site, Se2- is bonded to two Cu1+ and two In+2.82+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the sixteenth Se2- site, Se2- is bonded to two Cu1+ and two In+2.82+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the seventeenth Se2- site, Se2- is bonded to two Cu1+ and two In+2.82+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the eighteenth Se2- site, Se2- is bonded to one Cu1+ and three In+2.82+ atoms to form corner-sharing SeIn3Cu tetrahedra. In the nineteenth Se2- site, Se2- is bonded to one Cu1+ and three In+2.82+ atoms to form corner-sharing SeIn3Cu tetrahedra. In the twentieth Se2- site, Se2- is bonded to two Cu1+ and two In+2.82+ atoms to form corner-sharing SeIn2Cu2 tetrahedra.