Materials Data on AgBiTe2 by Materials Project
AgBiTe2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six Te2- atoms to form AgTe6 octahedra that share corners with three equivalent AgTe6 octahedra, corners with three equivalent BiTe6 octahedra, edges with three equivalent BiTe6 octahedra, and edges with nine AgTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are three shorter (2.84 Å) and three longer (3.20 Å) Ag–Te bond lengths. In the second Ag1+ site, Ag1+ is bonded to six equivalent Te2- atoms to form a mixture of edge and corner-sharing AgTe6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Ag–Te bond lengths are 3.07 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent AgTe6 octahedra, corners with three equivalent BiTe6 octahedra, edges with three equivalent AgTe6 octahedra, and edges with nine BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are three shorter (3.11 Å) and three longer (3.35 Å) Bi–Te bond lengths. In the second Bi3+ site, Bi3+ is bonded to six equivalent Te2- atoms to form a mixture of edge and corner-sharing BiTe6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Bi–Te bond lengths are 3.17 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Bi3+ atoms to form a mixture of edge and corner-sharing TeBi6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second Te2- site, Te2- is bonded to six Ag1+ atoms to form a mixture of edge and corner-sharing TeAg6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the third Te2- site, Te2- is bonded to three equivalent Ag1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing TeAg3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 6–11°.
- 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:
- 1275770
- Report Number(s):
- mp-570549
- Country of Publication:
- United States
- Language:
- English
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