Materials Data on Ca2PI by Materials Project
Ca2PI is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to three equivalent P3- and three equivalent I1- atoms to form a mixture of corner and edge-sharing CaP3I3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–P bond lengths are 2.86 Å. All Ca–I bond lengths are 3.41 Å. P3- is bonded to six equivalent Ca2+ atoms to form PCa6 octahedra that share corners with six equivalent ICa6 octahedra, edges with six equivalent PCa6 octahedra, and edges with six equivalent ICa6 octahedra. The corner-sharing octahedral tilt angles are 14°. I1- is bonded to six equivalent Ca2+ atoms to form distorted ICa6 octahedra that share corners with six equivalent PCa6 octahedra, edges with six equivalent PCa6 octahedra, and edges with six equivalent ICa6 octahedra. The corner-sharing octahedral tilt angles are 14°.
- 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:
- 1199187
- Report Number(s):
- mp-23040
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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