Materials Data on K3Cu2F7 by Materials Project
K3Cu2F7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.66–2.90 Å. In the second K1+ site, K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with four equivalent KF12 cuboctahedra, faces with four equivalent KF12 cuboctahedra, and faces with eight equivalent CuF6 octahedra. There are eight shorter (2.87 Å) and four longer (2.89 Å) K–F bond lengths. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with five equivalent CuF6 octahedra and faces with four equivalent KF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Cu–F bond distances ranging from 2.03–2.05 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to four K1+ and two equivalent Cu2+ atoms to form a mixture of distorted face, edge, and corner-sharing FK4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. 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 to five equivalent K1+ and one Cu2+ atom to form distorted FK5Cu octahedra that share corners with sixteen FK4Cu2 octahedra, edges with eight equivalent FK5Cu octahedra, and faces with four equivalent FK4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 6–56°.
- 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:
- 1196216
- Report Number(s):
- mp-20982
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on K2CuF4 by Materials Project
Materials Data on K2CuF4 by Materials Project