Materials Data on Ga3Cu3(Te2Se)2 by Materials Project

Abstract

Cu3Ga3(Te2Se)2 is Stannite-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to two Te2- and two Se2- atoms to form CuTe2Se2 tetrahedra that share corners with four CuTe2Se2 tetrahedra and corners with eight GaTe2Se2 tetrahedra. There are one shorter (2.58 Å) and one longer (2.59 Å) Cu–Te bond lengths. There are one shorter (2.49 Å) and one longer (2.51 Å) Cu–Se bond lengths. In the second Cu1+ site, Cu1+ is bonded to three Te2- and one Se2- atom to form CuTe3Se tetrahedra that share corners with four CuTe2Se2 tetrahedra and corners with eight GaTe2Se2 tetrahedra. There are one shorter (2.58 Å) and two longer (2.59 Å) Cu–Te bond lengths. The Cu–Se bond length is 2.45 Å. In the third Cu1+ site, Cu1+ is bonded to three Te2- and one Se2- atom to form CuTe3Se tetrahedra that share corners with four CuTe3Se tetrahedra and corners with eight GaTe3Se tetrahedra. There are a spread of Cu–Te bond distances ranging from 2.56–2.59 Å. The Cu–Se bond length is 2.45 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to two Te2- and two Se2- atoms to form GaTe2Se2 tetrahedra that share corners with four GaTe2Se2 tetrahedra and corners with eight CuTe2Se2 tetrahedra. There are one shorter (2.66 Å) and one longer (2.67 Å) Ga–Te bond lengths. There are one shorter (2.51 Å) and one longer (2.53 Å) Ga–Se bond lengths. In the second Ga3+ site, Ga3+ is bonded to three Te2- and one Se2- atom to form GaTe3Se tetrahedra that share corners with four GaTe2Se2 tetrahedra and corners with eight CuTe2Se2 tetrahedra. There are one shorter (2.66 Å) and two longer (2.67 Å) Ga–Te bond lengths. The Ga–Se bond length is 2.51 Å. In the third Ga3+ site, Ga3+ is bonded to three Te2- and one Se2- atom to form GaTe3Se tetrahedra that share corners with four GaTe3Se tetrahedra and corners with eight CuTe3Se tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.65–2.67 Å. The Ga–Se bond length is 2.50 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two Cu1+ and two Ga3+ atoms to form TeGa2Cu2 tetrahedra that share corners with four equivalent SeGa2Cu2 tetrahedra and corners with eight TeGa2Cu2 tetrahedra. In the second Te2- site, Te2- is bonded to two Cu1+ and two Ga3+ atoms to form TeGa2Cu2 tetrahedra that share corners with six TeGa2Cu2 tetrahedra and corners with six SeGa2Cu2 tetrahedra. In the third Te2- site, Te2- is bonded to two Cu1+ and two Ga3+ atoms to form TeGa2Cu2 tetrahedra that share corners with six TeGa2Cu2 tetrahedra and corners with six SeGa2Cu2 tetrahedra. In the fourth Te2- site, Te2- is bonded to two equivalent Cu1+ and two equivalent Ga3+ atoms to form TeGa2Cu2 tetrahedra that share corners with four equivalent SeGa2Cu2 tetrahedra and corners with eight TeGa2Cu2 tetrahedra. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Cu1+ and two equivalent Ga3+ atoms to form SeGa2Cu2 tetrahedra that share corners with four equivalent SeGa2Cu2 tetrahedra and corners with eight TeGa2Cu2 tetrahedra. In the second Se2- site, Se2- is bonded to two Cu1+ and two Ga3+ atoms to form SeGa2Cu2 tetrahedra that share corners with twelve TeGa2Cu2 tetrahedra. In the third Se2- site, Se2- is bonded to two equivalent Cu1+ and two equivalent Ga3+ atoms to form SeGa2Cu2 tetrahedra that share corners with four equivalent SeGa2Cu2 tetrahedra and corners with eight TeGa2Cu2 tetrahedra.