Materials Data on Sb2Se3 by Materials Project
Sb2Se3 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Sb2Se3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are one shorter (2.58 Å) and two longer (2.72 Å) Sb–Se bond lengths. In the second Sb3+ site, Sb3+ is bonded to five Se2- atoms to form edge-sharing SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.62–3.25 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted L-shaped geometry to two equivalent Sb3+ atoms. In the second Se2- site, Se2- is bonded in an L-shaped geometry to two Sb3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to four Sb3+ 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:
- 1715840
- Report Number(s):
- mp-1179704
- Country of Publication:
- United States
- Language:
- English
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