Materials Data on CaPbI4 by Materials Project
CaPbI4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded to six I1- atoms to form a mixture of corner and edge-sharing CaI6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ca–I bond distances ranging from 3.07–3.28 Å. Pb2+ is bonded in a rectangular see-saw-like geometry to four I1- atoms. There are a spread of Pb–I bond distances ranging from 3.03–3.20 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Pb2+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Pb2+ atom. In the third I1- site, I1- is bonded in an L-shaped geometry to one Ca2+ and one Pb2+ atom. In the fourth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one 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:
- 1290273
- Report Number(s):
- mp-755943
- 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