Materials Data on In4SbTe3 by Materials Project
In4Sb1Te3 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent In+2.25+ sites. In the first In+2.25+ site, In+2.25+ is bonded to two equivalent Sb3- and four Te2- atoms to form a mixture of edge and corner-sharing InSb2Te4 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. Both In–Sb bond lengths are 3.11 Å. There are a spread of In–Te bond distances ranging from 3.11–3.15 Å. In the second In+2.25+ site, In+2.25+ is bonded to two equivalent Sb3- and four Te2- atoms to form a mixture of edge and corner-sharing InSb2Te4 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are one shorter (3.12 Å) and one longer (3.16 Å) In–Sb bond lengths. There are a spread of In–Te bond distances ranging from 3.09–3.12 Å. In the third In+2.25+ site, In+2.25+ is bonded to one Sb3- and five Te2- atoms to form InSbTe5 octahedra that share corners with six InSbTe5 octahedra and edges with twelve InSb2Te4 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. The In–Sb bond length is 3.09 Å. There are a spread of In–Te bond distances ranging from 3.08–3.15 Å. In the fourth In+2.25+ site, In+2.25+ is bonded to one Sb3- and five Te2- atoms to form InSbTe5 octahedra that share corners with six InSbTe5 octahedra and edges with twelve InSb2Te4 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. The In–Sb bond length is 3.09 Å. There are a spread of In–Te bond distances ranging from 3.10–3.15 Å. Sb3- is bonded to six In+2.25+ atoms to form SbIn6 octahedra that share corners with two equivalent TeIn6 octahedra, corners with four equivalent SbIn6 octahedra, and edges with twelve TeIn6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six In+2.25+ atoms to form TeIn6 octahedra that share corners with six TeIn6 octahedra, edges with four equivalent SbIn6 octahedra, and edges with eight TeIn6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the second Te2- site, Te2- is bonded to six In+2.25+ atoms to form TeIn6 octahedra that share corners with six TeIn6 octahedra, edges with four equivalent SbIn6 octahedra, and edges with eight TeIn6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the third Te2- site, Te2- is bonded to six In+2.25+ atoms to form TeIn6 octahedra that share corners with two equivalent SbIn6 octahedra, corners with four equivalent TeIn6 octahedra, edges with four equivalent SbIn6 octahedra, and edges with eight TeIn6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1284242
- Report Number(s):
- mp-685941
- Country of Publication:
- United States
- Language:
- English
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