Materials Data on Sb2Te2Se by Materials Project
Sb2SeTe2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with three equivalent SbTe3Se3 octahedra and edges with nine SbTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (3.02 Å) and three longer (3.21 Å) Sb–Te bond lengths. In the second Sb3+ site, Sb3+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form distorted SbTe3Se3 octahedra that share corners with three equivalent SbTe6 octahedra, corners with three equivalent TeSb3Se3 octahedra, edges with three equivalent TeSb3Se3 octahedra, and edges with nine SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–19°. All Sb–Te bond lengths are 3.17 Å. All Sb–Se bond lengths are 2.86 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Sb3+ and three equivalent Se2- atoms to form distorted TeSb3Se3 octahedra that share corners with three equivalent SbTe3Se3 octahedra, corners with three equivalent TeSb6 octahedra, edges with three equivalent SbTe3Se3 octahedra, and edges with nine TeSb3Se3 octahedra. The corner-sharing octahedra tilt angles range from 4–19°. All Te–Se bond lengths are 3.86 Å. In the second Te2- site, Te2- is bonded to six Sb3+ atoms to form a mixture of corner and edge-sharing TeSb6 octahedra. The corner-sharing octahedral tilt angles are 4°. Se2- is bonded in a 6-coordinate geometry to three equivalent Sb3+ and three equivalent Te2- atoms.
- 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:
- 1681639
- Report Number(s):
- mp-1219475
- Country of Publication:
- United States
- Language:
- English
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