Materials Data on Ca3(ClO3)2 by Materials Project
Ca3(O3Cl)2 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Ca3(O3Cl)2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to six O atoms to form distorted edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.54 Å. In the second Ca site, Ca is bonded to six O atoms to form distorted edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.54 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Ca atoms. In the second O site, O is bonded to three Ca and one Cl atom to form distorted corner-sharing OCa3Cl trigonal pyramids. The O–Cl bond length is 1.65 Å. In the third O site, O is bonded in a trigonal non-coplanar geometry to three Ca atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three Ca atoms. Cl is bonded in a single-bond geometry to one O atom.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1704313
- Report Number(s):
- mp-1102874
- Country of Publication:
- United States
- Language:
- English
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