Materials Data on TlPbI3 by Materials Project
TlPbI3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.51–4.05 Å. Pb2+ is bonded to six I1- atoms to form a mixture of edge and corner-sharing PbI6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are two shorter (3.25 Å) and four longer (3.27 Å) Pb–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to two equivalent Tl1+ and two equivalent Pb2+ atoms to form distorted corner-sharing ITl2Pb2 tetrahedra. In the second I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent Tl1+ and two equivalent Pb2+ atoms.
- 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:
- 1201773
- Report Number(s):
- mp-27552
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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