Materials Data on In10Sb9Te by Materials Project

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

DOI:https://doi.org/10.17188/1207373· OSTI ID:1207373

In10Sb9Te is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent In+2.90+ sites. In the first In+2.90+ site, In+2.90+ is bonded to six Sb3- atoms to form a mixture of edge and corner-sharing InSb6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of In–Sb bond distances ranging from 3.05–3.11 Å. In the second In+2.90+ site, In+2.90+ is bonded to five Sb3- and one Te2- atom to form a mixture of edge and corner-sharing InSb5Te octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of In–Sb bond distances ranging from 3.05–3.09 Å. The In–Te bond length is 3.08 Å. In the third In+2.90+ site, In+2.90+ is bonded to six Sb3- atoms to form a mixture of edge and corner-sharing InSb6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of In–Sb bond distances ranging from 3.07–3.11 Å. In the fourth In+2.90+ site, In+2.90+ is bonded to five Sb3- and one Te2- atom to form a mixture of edge and corner-sharing InSb5Te octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of In–Sb bond distances ranging from 3.05–3.09 Å. The In–Te bond length is 3.11 Å. In the fifth In+2.90+ site, In+2.90+ is bonded to five Sb3- and one Te2- atom to form InSb5Te octahedra that share corners with six InSb5Te octahedra and edges with twelve InSb6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of In–Sb bond distances ranging from 3.04–3.09 Å. The In–Te bond length is 3.12 Å. There are five inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to six In+2.90+ atoms to form SbIn6 octahedra that share corners with six SbIn6 octahedra, an edgeedge with one TeIn6 octahedra, and edges with eleven SbIn6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second Sb3- site, Sb3- is bonded to six In+2.90+ atoms to form SbIn6 octahedra that share corners with six SbIn6 octahedra, edges with two equivalent TeIn6 octahedra, and edges with ten SbIn6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the third Sb3- site, Sb3- is bonded to six In+2.90+ atoms to form SbIn6 octahedra that share a cornercorner with one TeIn6 octahedra, corners with five SbIn6 octahedra, an edgeedge with one TeIn6 octahedra, and edges with eleven SbIn6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth Sb3- site, Sb3- is bonded to six In+2.90+ atoms to form SbIn6 octahedra that share corners with two equivalent TeIn6 octahedra, corners with four SbIn6 octahedra, an edgeedge with one TeIn6 octahedra, and edges with eleven SbIn6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth Sb3- site, Sb3- is bonded to six In+2.90+ atoms to form SbIn6 octahedra that share corners with six SbIn6 octahedra, edges with two equivalent TeIn6 octahedra, and edges with ten SbIn6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Te2- is bonded to six In+2.90+ atoms to form TeIn6 octahedra that share corners with six SbIn6 octahedra and edges with twelve SbIn6 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: 1207373
• Report Number(s): mp-37501
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
In-Sb-Te
In10Sb9Te
crystal structure