Materials Data on Ca2PI by Materials Project
Ca2PI crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to three equivalent P3- and two equivalent I1- atoms. There are two shorter (2.84 Å) and one longer (2.85 Å) Ca–P bond lengths. There are one shorter (3.33 Å) and one longer (3.40 Å) Ca–I bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to three equivalent P3- and three equivalent I1- atoms. There are two shorter (2.85 Å) and one longer (2.86 Å) Ca–P bond lengths. There are a spread of Ca–I bond distances ranging from 3.37–3.66 Å. P3- is bonded to six Ca2+ atoms to form edge-sharing PCa6 octahedra. I1- is bonded in a 5-coordinate geometry to five Ca2+ 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:
- 1279541
- Report Number(s):
- mp-635393
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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