Materials Data on Ca4Cl6O by Materials Project
Ca4OCl6 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to one O2- and seven Cl1- atoms. The Ca–O bond length is 2.25 Å. There are a spread of Ca–Cl bond distances ranging from 2.81–3.19 Å. In the second Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to one O2- and six Cl1- atoms. The Ca–O bond length is 2.22 Å. There are three shorter (2.83 Å) and three longer (3.11 Å) Ca–Cl bond lengths. O2- is bonded in a tetrahedral geometry to four Ca2+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ca2+ atoms. In the second Cl1- site, Cl1- 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:
- 1199430
- Report Number(s):
- mp-23326
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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