U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on KCaCl3 by Materials Project
Abstract
KCaCl3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, and faces with eight equivalent CaCl6 octahedra. All K–Cl bond lengths are 3.81 Å. Ca2+ is bonded to six equivalent Cl1- atoms to form CaCl6 octahedra that share corners with six equivalent CaCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–Cl bond lengths are 2.70 Å. Cl1- is bonded in a linear geometry to four equivalent K1+ and two equivalent Ca2+ atoms.
- Publication Date:
- Other Number(s):
- mp-1211589
- DOE Contract Number:
- AC02-05CH11231;
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Ca-Cl-K; crystal structure; KCaCl3
- OSTI Identifier:
- 1672353
- DOI:
- https://doi.org/10.17188/1672353
Citation Formats
Materials Data on KCaCl3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1672353.
Materials Data on KCaCl3 by Materials Project. United States. doi:https://doi.org/10.17188/1672353
2020.
"Materials Data on KCaCl3 by Materials Project". United States. doi:https://doi.org/10.17188/1672353. https://www.osti.gov/servlets/purl/1672353. Pub date:Sat May 02 20:00:00 EDT 2020
@article{osti_1672353,
title = {Materials Data on KCaCl3 by Materials Project},
abstractNote = {KCaCl3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, and faces with eight equivalent CaCl6 octahedra. All K–Cl bond lengths are 3.81 Å. Ca2+ is bonded to six equivalent Cl1- atoms to form CaCl6 octahedra that share corners with six equivalent CaCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–Cl bond lengths are 2.70 Å. Cl1- is bonded in a linear geometry to four equivalent K1+ and two equivalent Ca2+ atoms.},
doi = {10.17188/1672353},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}