U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on K2MgCuF6 by Materials Project
Abstract
K2MgCuF6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent MgF6 octahedra, and faces with four equivalent CuF6 octahedra. There are four shorter (2.87 Å) and eight longer (2.88 Å) K–F bond lengths. Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with four equivalent MgF6 octahedra, and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.02 Å) and four longer (2.03 Å) Mg–F bond lengths. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent MgF6 octahedra, corners with four equivalent CuF6 octahedra, and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.03 Å) and two longer (2.04 Å) Cu–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+, one Mg2+,more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1223639
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; K2MgCuF6; Cu-F-K-Mg
- OSTI Identifier:
- 1718453
- DOI:
- https://doi.org/10.17188/1718453
Citation Formats
The Materials Project. Materials Data on K2MgCuF6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1718453.
The Materials Project. Materials Data on K2MgCuF6 by Materials Project. United States. doi:https://doi.org/10.17188/1718453
The Materials Project. 2020.
"Materials Data on K2MgCuF6 by Materials Project". United States. doi:https://doi.org/10.17188/1718453. https://www.osti.gov/servlets/purl/1718453. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1718453,
title = {Materials Data on K2MgCuF6 by Materials Project},
author = {The Materials Project},
abstractNote = {K2MgCuF6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent MgF6 octahedra, and faces with four equivalent CuF6 octahedra. There are four shorter (2.87 Å) and eight longer (2.88 Å) K–F bond lengths. Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with four equivalent MgF6 octahedra, and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.02 Å) and four longer (2.03 Å) Mg–F bond lengths. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent MgF6 octahedra, corners with four equivalent CuF6 octahedra, and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.03 Å) and two longer (2.04 Å) Cu–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+, one Mg2+, and one Cu2+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Cu2+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Mg2+ atoms.},
doi = {10.17188/1718453},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}