Materials Data on Bi2Se3 by Materials Project
Bi2Se3 is Stibnite structured and crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Bi2Se3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five Se2- atoms to form distorted BiSe5 square pyramids that share corners with two equivalent BiSe6 octahedra, edges with three equivalent BiSe6 octahedra, and edges with four equivalent BiSe5 square pyramids. The corner-sharing octahedral tilt angles are 7°. There are a spread of Bi–Se bond distances ranging from 2.75–3.14 Å. In the second Bi3+ site, Bi3+ is bonded to six Se2- atoms to form distorted BiSe6 octahedra that share corners with two equivalent BiSe5 square pyramids, edges with four equivalent BiSe6 octahedra, and edges with three equivalent BiSe5 square pyramids. There are a spread of Bi–Se bond distances ranging from 2.83–3.21 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the third Se2- site, Se2- is bonded to five Bi3+ atoms to form distorted edge-sharing SeBi5 square pyramids.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1199285
- Report Number(s):
- mp-23164
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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