Materials Data on K3MgCu2F9 by Materials Project
K3MgCu2F9 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with twelve KF12 cuboctahedra, faces with six KF12 cuboctahedra, faces with four equivalent MgF6 octahedra, and faces with four equivalent CuF6 octahedra. There are eight shorter (2.87 Å) and four longer (2.89 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with twelve KF12 cuboctahedra, faces with six KF12 cuboctahedra, and faces with eight 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 a cornercorner with one MgF6 octahedra, corners with five equivalent CuF6 octahedra, and faces with eight KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–F bond distances ranging from 2.03–2.06 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Mg2+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to four K1+ and two equivalent Cu2+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+, one Mg2+, and one Cu2+ atom. In the fourth F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Cu2+ 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:
- 1692970
- Report Number(s):
- mp-1223920
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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