Materials Data on InBiSe3 by Materials Project
InBiSe3 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three InBiSe3 sheets oriented in the (0, 0, 1) direction. In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with three equivalent BiSe6 octahedra, edges with three equivalent BiSe6 octahedra, and edges with six equivalent InSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (2.71 Å) and three longer (2.99 Å) In–Se bond lengths. Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with three equivalent InSe6 octahedra, edges with three equivalent InSe6 octahedra, and edges with six equivalent BiSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (2.86 Å) and three longer (3.11 Å) Bi–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent In3+ 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 three equivalent In3+ and three equivalent Bi3+ atoms to form edge-sharing SeIn3Bi3 octahedra.
- 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:
- 1689615
- Report Number(s):
- mp-1223842
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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