Materials Data on CaPbI4 by Materials Project
CaPbI4 is trigonal omega-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of two CaPbI4 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share edges with two equivalent PbI6 octahedra and edges with four CaI6 octahedra. There are two shorter (3.17 Å) and four longer (3.18 Å) Ca–I bond lengths. In the second Ca2+ site, Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share edges with two equivalent PbI6 octahedra and edges with four CaI6 octahedra. There are a spread of Ca–I bond distances ranging from 3.17–3.19 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six I1- atoms to form PbI6 octahedra that share edges with two equivalent CaI6 octahedra and edges with four PbI6 octahedra. There are a spread of Pb–I bond distances ranging from 3.27–3.29 Å. In the second Pb2+ site, Pb2+ is bonded to six I1- atoms to form PbI6 octahedra that share edges with two equivalent CaI6 octahedra and edges with four PbI6 octahedra. There are a spread of Pb–I bond distances ranging from 3.27–3.30 Å. There are eight inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three Pb2+ atoms. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to three Ca2+ atoms. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to three Ca2+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to three Pb2+ atoms. In the fifth I1- site, I1- is bonded in a 1-coordinate geometry to one Ca2+ and two equivalent Pb2+ atoms. In the sixth I1- site, I1- is bonded in a 1-coordinate geometry to one Ca2+ and two equivalent Pb2+ atoms. In the seventh I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and one Pb2+ atom. In the eighth I1- site, I1- is bonded in a 2-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:
- 1290518
- Report Number(s):
- mp-756451
- 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