Materials Data on KCaCl3 by Materials Project
KCaCl3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. K1+ is bonded to six equivalent Cl1- atoms to form distorted KCl6 octahedra that share corners with nine equivalent CaCl6 octahedra, edges with three equivalent KCl6 octahedra, and a faceface with one CaCl6 octahedra. The corner-sharing octahedra tilt angles range from 38–61°. There are three shorter (3.11 Å) and three longer (3.26 Å) K–Cl bond lengths. Ca2+ is bonded to six equivalent Cl1- atoms to form CaCl6 octahedra that share corners with nine equivalent KCl6 octahedra, edges with three equivalent CaCl6 octahedra, and a faceface with one KCl6 octahedra. The corner-sharing octahedra tilt angles range from 38–61°. There are three shorter (2.75 Å) and three longer (2.79 Å) Ca–Cl bond lengths. Cl1- is bonded in a distorted see-saw-like geometry to two equivalent K1+ and two equivalent 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:
- 1317328
- Report Number(s):
- mp-998421
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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