Materials Data on In3SbTe2 by Materials Project
In3Sb1Te2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one In3Sb1Te2 sheet oriented in the (0, 0, 1) direction. there are six inequivalent In+2.33+ sites. In the first In+2.33+ site, In+2.33+ is bonded to four equivalent Sb3- and two Te2- atoms to form a mixture of edge and corner-sharing InSb4Te2 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are two shorter (3.12 Å) and two longer (3.13 Å) In–Sb bond lengths. There are one shorter (3.07 Å) and one longer (3.23 Å) In–Te bond lengths. In the second In+2.33+ site, In+2.33+ is bonded in a distorted single-bond geometry to one Sb3- and four equivalent Te2- atoms. The In–Sb bond length is 2.97 Å. There are a spread of In–Te bond distances ranging from 3.12–3.14 Å. In the third In+2.33+ site, In+2.33+ is bonded in a distorted single-bond geometry to one Sb3- and four equivalent Te2- atoms. The In–Sb bond length is 2.97 Å. There are a spread of In–Te bond distances ranging from 3.12–3.14 Å. In the fourth In+2.33+ site, In+2.33+ is bonded to four equivalent Sb3- and two Te2- atoms to form a mixture of edge and corner-sharing InSb4Te2 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are two shorter (3.12 Å) and two longer (3.13 Å) In–Sb bond lengths. There are one shorter (3.07 Å) and one longer (3.22 Å) In–Te bond lengths. In the fifth In+2.33+ site, In+2.33+ is bonded to one Sb3- and five Te2- atoms to form a mixture of edge and corner-sharing InSbTe5 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. The In–Sb bond length is 2.92 Å. There are a spread of In–Te bond distances ranging from 2.98–3.13 Å. In the sixth In+2.33+ site, In+2.33+ is bonded to one Sb3- and five Te2- atoms to form a mixture of edge and corner-sharing InSbTe5 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. The In–Sb bond length is 2.92 Å. There are a spread of In–Te bond distances ranging from 2.98–3.13 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to six In+2.33+ atoms to form SbIn6 octahedra that share a cornercorner with one TeIn6 octahedra, corners with four equivalent SbIn6 octahedra, edges with four equivalent SbIn6 octahedra, edges with four equivalent TeIn6 octahedra, and edges with four equivalent TeIn5 square pyramids. The corner-sharing octahedra tilt angles range from 1–6°. In the second Sb3- site, Sb3- is bonded to six In+2.33+ atoms to form SbIn6 octahedra that share a cornercorner with one TeIn6 octahedra, corners with four equivalent SbIn6 octahedra, edges with four equivalent SbIn6 octahedra, edges with four equivalent TeIn6 octahedra, and edges with four equivalent TeIn5 square pyramids. The corner-sharing octahedra tilt angles range from 1–6°. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to five In+2.33+ atoms to form TeIn5 square pyramids that share a cornercorner with one TeIn6 octahedra, corners with four equivalent TeIn5 square pyramids, edges with four equivalent SbIn6 octahedra, and edges with four equivalent TeIn5 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the second Te2- site, Te2- is bonded to six In+2.33+ atoms to form TeIn6 octahedra that share a cornercorner with one SbIn6 octahedra, corners with four equivalent TeIn6 octahedra, a cornercorner with one TeIn5 square pyramid, edges with four equivalent SbIn6 octahedra, and edges with eight TeIn6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the third Te2- site, Te2- is bonded to six In+2.33+ atoms to form TeIn6 octahedra that share a cornercorner with one SbIn6 octahedra, corners with four equivalent TeIn6 octahedra, a cornercorner with one TeIn5 square pyramid, edges with four equivalent SbIn6 octahedra, and edges with eight TeIn6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the fourth Te2- site, Te2- is bonded to five In+2.33+ atoms to form TeIn5 square pyramids that share a cornercorner with one TeIn6 octahedra, corners with four equivalent TeIn5 square pyramids, edges with four equivalent SbIn6 octahedra, and edges with four equivalent TeIn5 square pyramids. The corner-sharing octahedral tilt angles are 1°.