DOI: 10.17188/1753310
title: Materials Data on Zn7(Ga11Te20)2 by Materials Project

description: Zn4Ga22Te27Zn3Te13 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Zn3Te13 sheets oriented in the (0, 0, 1) direction and three Zn4Ga22Te27 sheets oriented in the (0, 0, 1) direction. In each Zn3Te13 sheet, there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Te2- atoms to form corner-sharing ZnTe4 tetrahedra. There are one shorter (2.59 Å) and three longer (2.81 Å) Zn–Te bond lengths. In the second Zn2+ site, Zn2+ is bonded to four Te2- atoms to form ZnTe4 tetrahedra that share corners with three equivalent TeTe12 cuboctahedra, corners with nine ZnTe4 tetrahedra, and edges with three equivalent TeTe12 cuboctahedra. There are three shorter (2.76 Å) and one longer (2.77 Å) Zn–Te bond lengths. In the third Zn2+ site, Zn2+ is bonded to four Te2- atoms to form ZnTe4 tetrahedra that share corners with three equivalent TeTe12 cuboctahedra and corners with six equivalent ZnTe4 tetrahedra. There are one shorter (2.61 Å) and three longer (2.76 Å) Zn–Te bond lengths. There are thirteen inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a single-bond geometry to one Zn2+ and three equivalent Te2- atoms. All Te–Te bond lengths are 4.66 Å. In the second Te2- site, Te2- is bonded to twelve Te2- atoms to form a mixture of corner, edge, and face-sharing TeTe12 cuboctahedra. There are a spread of Te–Te bond distances ranging from 4.41–4.61 Å. In the third Te2- site, Te2- is bonded to twelve Te2- atoms to form TeTe12 cuboctahedra that share corners with nine TeTe12 cuboctahedra, corners with three equivalent ZnTe4 tetrahedra, edges with fifteen TeTe12 cuboctahedra, and faces with twelve TeTe12 cuboctahedra. All Te–Te bond lengths are 4.60 Å. In the fourth Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to three equivalent Zn2+ atoms. In the fifth Te2- site, Te2- is bonded in a single-bond geometry to one Zn2+ atom. In the sixth Te2- site, Te2- is bonded to four Zn2+ atoms to form corner-sharing TeZn4 tetrahedra. In the seventh Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to three equivalent Zn2+ and three equivalent Te2- atoms. All Te–Te bond lengths are 4.61 Å. In the eighth Te2- site, Te2- is bonded to twelve Te2- atoms to form TeTe12 cuboctahedra that share corners with nine TeTe12 cuboctahedra, corners with three equivalent ZnTe4 tetrahedra, edges with fifteen TeTe12 cuboctahedra, edges with three equivalent ZnTe4 tetrahedra, and faces with twelve TeTe12 cuboctahedra. There are three shorter (4.49 Å) and six longer (4.60 Å) Te–Te bond lengths. In the ninth Te2- site, Te2- is bonded to twelve Te2- atoms to form a mixture of corner, edge, and face-sharing TeTe12 cuboctahedra. There are three shorter (4.50 Å) and six longer (4.60 Å) Te–Te bond lengths. In the tenth Te2- site, Te2- is bonded to twelve Te2- atoms to form a mixture of corner, edge, and face-sharing TeTe12 cuboctahedra. There are three shorter (4.50 Å) and six longer (4.60 Å) Te–Te bond lengths. In the eleventh Te2- site, Te2- is bonded to twelve Te2- atoms to form a mixture of corner, edge, and face-sharing TeTe12 cuboctahedra. There are three shorter (4.51 Å) and six longer (4.60 Å) Te–Te bond lengths. In the twelfth Te2- site, Te2- is bonded to twelve Te2- atoms to form a mixture of corner, edge, and face-sharing TeTe12 cuboctahedra. There are three shorter (4.42 Å) and six longer (4.60 Å) Te–Te bond lengths. In the thirteenth Te2- site, Te2- is bonded to twelve Te2- atoms to form a mixture of corner, edge, and face-sharing TeTe12 cuboctahedra. All Te–Te bond lengths are 4.60 Å. In each Zn4Ga22Te27 sheet, there are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Te2- atoms to form corner-sharing ZnTe4 tetrahedra. There are one shorter (2.60 Å) and three longer (2.82 Å) Zn–Te bond lengths. In the second Zn2+ site, Zn2+ is bonded to four Te2- atoms to form corner-sharing ZnTe4 tetrahedra. There are one shorter (2.67 Å) and three longer (2.82 Å) Zn–Te bond lengths. In the third Zn2+ site, Zn2+ is bonded to four Te2- atoms to form corner-sharing ZnTe4 tetrahedra. There are one shorter (2.68 Å) and three longer (2.81 Å) Zn–Te bond lengths. In the fourth Zn2+ site, Zn2+ is bonded to four Te2- atoms to form ZnTe4 tetrahedra that share corners with three equivalent GaTe4 tetrahedra and corners with nine ZnTe4 tetrahedra. There are one shorter (2.66 Å) and three longer (2.80 Å) Zn–Te bond lengths. There are nineteen inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with three equivalent ZnTe4 tetrahedra and corners with nine GaTe4 tetrahedra. There are one shorter (2.76 Å) and three longer (2.79 Å) Ga–Te bond lengths. In the second Ga3+ site, Ga3+ is bonded to four Te2- atoms to form corner-sharing GaTe4 tetrahedra. There are three shorter (2.78 Å) and one longer (2.88 Å) Ga–Te bond lengths. In the third Ga3+ site, Ga3+ is bonded to four Te2- atoms to form corner-sharing GaTe4 tetrahedra. There are three shorter (2.79 Å) and one longer (2.80 Å) Ga–Te bond lengths. In the fourth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form corner-sharing GaTe4 tetrahedra. There are three shorter (2.79 Å) and one longer (2.80 Å) Ga–Te bond lengths. In the fifth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form corner-sharing GaTe4 tetrahedra. There are three shorter (2.78 Å) and one longer (2.79 Å) Ga–Te bond lengths. In the sixth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form corner-sharing GaTe4 tetrahedra. There are three shorter (2.78 Å) and one longer (2.81 Å) Ga–Te bond lengths. In the seventh Ga3+ site, Ga3+ is bonded to four Te2- atoms to form corner-sharing GaTe4 tetrahedra. There are three shorter (2.79 Å) and one longer (2.80 Å) Ga–Te bond lengths. In the eighth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form corner-sharing GaTe4 tetrahedra. There are three shorter (2.78 Å) and one longer (2.80 Å) Ga–Te bond lengths. In the ninth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form corner-sharing GaTe4 tetrahedra. There are three shorter (2.78 Å) and one longer (2.80 Å) Ga–Te bond lengths. In the tenth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form corner-sharing GaTe4 tetrahedra. There are three shorter (2.78 Å) and one longer (2.80 Å) Ga–Te bond lengths. In the eleventh Ga3+ site, Ga3+ is bonded to four Te2- atoms to form corner-sharing GaTe4 tetrahedra. There are three shorter (2.78 Å) and one longer (2.80 Å) Ga–Te bond lengths. In the twelfth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form corner-sharing GaTe4 tetrahedra. There are three shorter (2.78 Å) and one longer (2.80 Å) Ga–Te bond lengths. In the thirteenth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form corner-sharing GaTe4 tetrahedra. There are three shorter (2.78 Å) and one longer (2.80 Å) Ga–Te bond lengths. In the fourteenth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form corner-sharing GaTe4 tetrahedra. There are three shorter (2.79 Å) and one longer (2.80 Å) Ga–Te bond lengths. In the fifteenth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form corner-sharing GaTe4 tetrahedra. There are three shorter (2.78 Å) and one longer (2.81 Å) Ga–Te bond lengths. In the sixteenth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form corner-sharing GaTe4 tetrahedra. There are three shorter (2.78 Å) and one longer (2.79 Å) Ga–Te bond lengths. In the seventeenth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form corner-sharing GaTe4 tetrahedra. There are three shorter (2.80 Å) and one longer (2.83 Å) Ga–Te bond lengths. In the eighteenth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form corner-sharing GaTe4 tetrahedra. There are one shorter (2.78 Å) and three longer (2.79 Å) Ga–Te bond lengths. In the nineteenth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form corner-sharing GaTe4 tetrahedra. There are one shorter (2.77 Å) and three longer (2.81 Å) Ga–Te bond lengths. There are twenty-five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a single-bond geometry to one Zn2+ atom. In the second Te2- site, Te2- is bonded to four Zn2+ atoms to form corner-sharing TeZn4 tetrahedra. In the third Te2- site, Te2- is bonded to four Zn2+ atoms to form corner-sharing TeZn4 tetrahedra. In the fourth Te2- site, Te2- is bonded to four Zn2+ atoms to form corner-sharing TeZn4 tetrahedra. In the fifth Te2- site, Te2- is bonded to three equivalent Zn2+ and one Ga3+ atom to form corner-sharing TeZn3Ga tetrahedra. In the sixth Te2- site, Te2- is bonded to four Ga3+ atoms to form corner-sharing TeGa4 tetrahedra. In the seventh Te2- site, Te2- is bonded to four Ga3+ atoms to form corner-sharing TeGa4 tetrahedra. In the eighth Te2- site, Te2- is bonded to four Ga3+ atoms to form corner-sharing TeGa4 tetrahedra. In the ninth Te2- site, Te2- is bonded to four Ga3+ atoms to form corner-sharing TeGa4 tetrahedra. In the tenth Te2- site, Te2- is bonded to four Ga3+ atoms to form corner-sharing TeGa4 tetrahedra. In the eleventh Te2- site, Te2- is bonded to four Ga3+ atoms to form corner-sharing TeGa4 tetrahedra. In the twelfth Te2- site, Te2- is bonded to four Ga3+ atoms to form corner-sharing TeGa4 tetrahedra. In the thirteenth Te2- site, Te2- is bonded to four Ga3+ atoms to form corner-sharing TeGa4 tetrahedra. In the fourteenth Te2- site, Te2- is bonded to four Ga3+ atoms to form corner-sharing TeGa4 tetrahedra. In the fifteenth Te2- site, Te2- is bonded to four Ga3+ atoms to form corner-sharing TeGa4 tetrahedra. In the sixteenth Te2- site, Te2- is bonded to four Ga3+ atoms to form corner-sharing TeGa4 tetrahedra. The Te–Ga bond length is 2.80 Å. In the seventeenth Te2- site, Te2- is bonded to four Ga3+ atoms to form corner-sharing TeGa4 tetrahedra. In the eighteenth Te2- site, Te2- is bonded to four Ga3+ atoms to form corner-sharing TeGa4 tetrahedra. In the nineteenth Te2- site, Te2- is bonded to four Ga3+ atoms to form corner-sharing TeGa4 tetrahedra. The Te–Ga bond length is 2.80 Å. In the twentieth Te2- site, Te2- is bonded to four Ga3+ atoms to form corner-sharing TeGa4 tetrahedra. All Te–Ga bond lengths are 2.78 Å. In the twenty-first Te2- site, Te2- is bonded to four Ga3+ atoms to form corner-sharing TeGa4 tetrahedra. In the twenty-second Te2- site, Te2- is bonded to four Ga3+ atoms to form corner-sharing TeGa4 tetrahedra. In the twenty-third Te2- site, Te2- is bonded to four Ga3+ atoms to form corner-sharing TeGa4 tetrahedra. In the twenty-fourth Te2- site, Te2- is bonded to four Ga3+ atoms to form corner-sharing TeGa4 tetrahedra. In the twenty-fifth Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to three equivalent Ga3+ atoms.