Materials Data on In8Cu7Se16 by Materials Project

Abstract

Cu7In8Se16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Cu+1.14+ sites. In the first Cu+1.14+ site, Cu+1.14+ 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 one shorter (2.38 Å) and three longer (2.41 Å) Cu–Se bond lengths. In the second Cu+1.14+ site, Cu+1.14+ 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 2.38–2.41 Å. In the third Cu+1.14+ site, Cu+1.14+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three CuSe4 tetrahedra and corners with eight InSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.40–2.43 Å. In the fourth Cu+1.14+ site, Cu+1.14+ 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 2.38–2.41 Å. In the fifth Cu+1.14+ site, Cu+1.14+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three CuSe4 tetrahedra and corners with eight InSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.38–2.45 Å. In the sixth Cu+1.14+ site, Cu+1.14+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three CuSe4 tetrahedra and corners with eight InSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.39–2.42 Å. In the seventh Cu+1.14+ site, Cu+1.14+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three CuSe4 tetrahedra and corners with eight InSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.40–2.45 Å. There are eight inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four InSe4 tetrahedra and corners with six CuSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.58–2.65 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four InSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.59–2.65 Å. In the third In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four InSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are one shorter (2.61 Å) and three longer (2.63 Å) In–Se bond lengths. In the fourth In3+ site, In3+ 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 a spread of In–Se bond distances ranging from 2.60–2.65 Å. In the fifth In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four InSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.59–2.64 Å. In the sixth In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four InSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.59–2.65 Å. In the seventh In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four InSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.62–2.66 Å. In the eighth In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four InSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.59–2.65 Å. There are sixteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Cu+1.14+ and two In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cu+1.14+ and two In3+ atoms. In the third Se2- site, Se2- is bonded to two Cu+1.14+ and two In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the fourth Se2- site, Se2- is bonded to two Cu+1.14+ and two In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the fifth Se2- site, Se2- is bonded to two Cu+1.14+ and two In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the sixth Se2- site, Se2- is bonded to two Cu+1.14+ and two In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the seventh Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Cu+1.14+ and two In3+ atoms. In the eighth Se2- site, Se2- is bonded to two Cu+1.14+ and two In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the ninth Se2- site, Se2- is bonded to two Cu+1.14+ and two In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the tenth Se2- site, Se2- is bonded to two Cu+1.14+ and two In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the eleventh Se2- site, Se2- is bonded to two Cu+1.14+ and two In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the twelfth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Cu+1.14+ and two In3+ atoms. In the thirteenth Se2- site, Se2- is bonded to two Cu+1.14+ and two In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the fourteenth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cu+1.14+ and two In3+ atoms. In the fifteenth Se2- site, Se2- is bonded to two Cu+1.14+ and two In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the sixteenth Se2- site, Se2- is bonded to two Cu+1.14+ and two In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra.