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Materials Data on Sb2Te3 by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1701318· OSTI ID:1701318
Sb2Te3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Sb2Te3 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to five Te2- atoms. There are a spread of Sb–Te bond distances ranging from 2.85–3.53 Å. In the second Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three Te2- atoms. There are one shorter (3.14 Å) and two longer (3.48 Å) Sb–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three Sb3+ and three Te2- atoms. There are two shorter (3.13 Å) and one longer (3.21 Å) Te–Te bond lengths. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Sb3+ and three Te2- atoms. There are one shorter (2.83 Å) and one longer (2.91 Å) Te–Te bond lengths. In the third Te2- site, Te2- is bonded in a 7-coordinate geometry to three Sb3+ and four 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:
1701318
Report Number(s):
mp-1079094
Country of Publication:
United States
Language:
English

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