U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on K3ErF6 by Materials Project
Abstract
K3ErF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent KF6 octahedra, and faces with four equivalent ErF6 octahedra. All K–F bond lengths are 3.33 Å. In the second K1+ site, K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent ErF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.54 Å. Er3+ is bonded to six equivalent F1- atoms to form ErF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Er–F bond lengths are 2.16 Å. F1- is bonded in a distorted linear geometry to five K1+ and one Er3+ atom.
- Publication Date:
- Other Number(s):
- mp-1206189
- 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; Er-F-K; K3ErF6; crystal structure
- OSTI Identifier:
- 1653124
- DOI:
- https://doi.org/10.17188/1653124
Citation Formats
Materials Data on K3ErF6 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1653124.
Materials Data on K3ErF6 by Materials Project. United States. doi:https://doi.org/10.17188/1653124
2019.
"Materials Data on K3ErF6 by Materials Project". United States. doi:https://doi.org/10.17188/1653124. https://www.osti.gov/servlets/purl/1653124. Pub date:Fri Jan 11 23:00:00 EST 2019
@article{osti_1653124,
title = {Materials Data on K3ErF6 by Materials Project},
abstractNote = {K3ErF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent KF6 octahedra, and faces with four equivalent ErF6 octahedra. All K–F bond lengths are 3.33 Å. In the second K1+ site, K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent ErF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.54 Å. Er3+ is bonded to six equivalent F1- atoms to form ErF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Er–F bond lengths are 2.16 Å. F1- is bonded in a distorted linear geometry to five K1+ and one Er3+ atom.},
doi = {10.17188/1653124},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}