Materials Data on AgBiTe2 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1741156· OSTI ID:1741156

AgBiTe2 is Caswellsilverite 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 equivalent Te2- atoms to form AgTe6 octahedra that share corners with six equivalent BiTe6 octahedra, edges with six equivalent AgTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Ag–Te bond lengths are 3.02 Å. In the second Ag1+ site, Ag1+ is bonded to six Te2- atoms to form AgTe6 octahedra that share corners with six BiTe6 octahedra, edges with six equivalent AgTe6 octahedra, and edges with six BiTe6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are three shorter (3.03 Å) and three longer (3.06 Å) Ag–Te bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six equivalent Te2- atoms to form BiTe6 octahedra that share corners with six equivalent AgTe6 octahedra, edges with six equivalent AgTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Bi–Te bond lengths are 3.19 Å. In the second Bi3+ site, Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with six AgTe6 octahedra, edges with six AgTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Bi–Te bond lengths are 3.18 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Ag1+ and three equivalent Bi3+ atoms to form a mixture of corner and edge-sharing TeAg3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second Te2- site, Te2- is bonded to three equivalent Ag1+ and three equivalent Bi3+ atoms to form a mixture of corner and edge-sharing TeAg3Bi3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third Te2- site, Te2- is bonded to three equivalent Ag1+ and three equivalent Bi3+ atoms to form a mixture of corner and edge-sharing TeAg3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

• 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: 1741156
• Report Number(s): mp-1182952
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ag-Bi-Te
AgBiTe2
crystal structure