Materials Data on CaPbI4 by Materials Project
CaPbI4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with eight equivalent PbI6 octahedra and edges with two equivalent CaI6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are four shorter (3.15 Å) and two longer (3.18 Å) Ca–I bond lengths. Pb2+ is bonded to six I1- atoms to form PbI6 octahedra that share corners with eight equivalent CaI6 octahedra and edges with two equivalent PbI6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are four shorter (3.24 Å) and two longer (3.27 Å) Pb–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Pb2+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Pb2+ atom.
- 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:
- 1289749
- Report Number(s):
- mp-755056
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on CaPbI4 by Materials Project
Materials Data on CaPbI4 by Materials Project