Materials Data on Ga3Cu3(Te2Se)2 by Materials Project

Abstract

Cu3Ga3(Te2Se)2 is Stannite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first 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 2.57–2.60 Å. The Cu–Se bond length is 2.47 Å. In the second Cu1+ site, Cu1+ is bonded to two Te2- and two equivalent Se2- atoms to form CuTe2Se2 tetrahedra that share corners with four CuTe3Se tetrahedra and corners with eight GaTe3Se tetrahedra. There are one shorter (2.60 Å) and one longer (2.63 Å) Cu–Te bond lengths. There are one shorter (2.44 Å) and one longer (2.46 Å) Cu–Se bond lengths. 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 2.57–2.60 Å. The Cu–Se bond length is 2.44 Å. There are three inequivalent Ga3+ sites. In the first 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 2.67–2.69 Å. The Ga–Se bond length is 2.52 Å. In the second Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with four GaTe3Se tetrahedra and corners with eight CuTe3Se tetrahedra. There are two shorter (2.64 Å) and two longer (2.65 Å) Ga–Te bond lengths. In the third Ga3+ site, Ga3+ is bonded to one Te2- and three Se2- atoms to form GaTeSe3 tetrahedra that share corners with four GaTe3Se tetrahedra and corners with eight CuTe3Se tetrahedra. The Ga–Te bond length is 2.69 Å. There are a spread of Ga–Se bond distances ranging from 2.50–2.52 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two Cu1+ and two equivalent Ga3+ atoms to form TeGa2Cu2 tetrahedra that share corners with three SeGa2Cu2 tetrahedra and corners with nine TeGa2Cu2 tetrahedra. In the second Te2- site, Te2- is bonded to two equivalent Cu1+ and two Ga3+ atoms to form TeGa2Cu2 tetrahedra that share corners with three SeGa2Cu2 tetrahedra and corners with nine TeGa2Cu2 tetrahedra. In the third Te2- site, Te2- is bonded to two Cu1+ and two equivalent Ga3+ atoms to form TeGa2Cu2 tetrahedra that share corners with five SeGa2Cu2 tetrahedra and corners with seven TeGa2Cu2 tetrahedra. In the fourth Te2- site, Te2- is bonded to two equivalent Cu1+ and two Ga3+ atoms to form TeGa2Cu2 tetrahedra that share corners with five SeGa2Cu2 tetrahedra and corners with seven TeGa2Cu2 tetrahedra. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Cu1+ and two Ga3+ atoms to form SeGa2Cu2 tetrahedra that share corners with four SeGa2Cu2 tetrahedra and corners with eight TeGa2Cu2 tetrahedra. In the second Se2- site, Se2- is bonded to two Cu1+ and two equivalent Ga3+ atoms to form SeGa2Cu2 tetrahedra that share corners with four SeGa2Cu2 tetrahedra and corners with eight TeGa2Cu2 tetrahedra.