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Title: 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. All K–F bond lengths are 2.88 Å. Mg2+ is bonded to six F1- atoms to form MgF6 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 (2.02 Å) and two longer (2.04 Å) Mg–F bond lengths. Cu2+ is bonded to six F1- atoms to form CuF6 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 (2.04 Å) and four longer (2.06 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 secondmore » 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.« less

Publication Date:
Other Number(s):
mp-1223641
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; K2MgCuF6; Cu-F-K-Mg
OSTI Identifier:
1686596
DOI:
https://doi.org/10.17188/1686596

Citation Formats

The Materials Project. Materials Data on K2MgCuF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1686596.
The Materials Project. Materials Data on K2MgCuF6 by Materials Project. United States. doi:https://doi.org/10.17188/1686596
The Materials Project. 2020. "Materials Data on K2MgCuF6 by Materials Project". United States. doi:https://doi.org/10.17188/1686596. https://www.osti.gov/servlets/purl/1686596. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1686596,
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. All K–F bond lengths are 2.88 Å. Mg2+ is bonded to six F1- atoms to form MgF6 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 (2.02 Å) and two longer (2.04 Å) Mg–F bond lengths. Cu2+ is bonded to six F1- atoms to form CuF6 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 (2.04 Å) and four longer (2.06 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 = {10.17188/1686596},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}