Materials Data on K3TlF6 by Materials Project
K3TlF6 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a q6 geometry to twelve equivalent F1- atoms. All K–F bond lengths are 3.26 Å. In the second K1+ site, K1+ is bonded in a q6 geometry to twelve equivalent F1- atoms. All K–F bond lengths are 3.26 Å. In the third K1+ site, K1+ is bonded to six F1- atoms to form KF6 octahedra that share corners with six TlF6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. All K–F bond lengths are 2.61 Å. In the fourth K1+ site, K1+ is bonded in a square co-planar geometry to four F1- atoms. All K–F bond lengths are 2.65 Å. There are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to six equivalent F1- atoms to form TlF6 octahedra that share corners with six equivalent KF6 octahedra. The corner-sharing octahedral tilt angles are 31°. All Tl–F bond lengths are 2.21 Å. In the second Tl3+ site, Tl3+ is bonded to six equivalent F1- atoms to form TlF6 octahedra that share corners with six equivalent KF6 octahedra. The corner-sharing octahedral tilt angles are 32°. All Tl–F bond lengths are 2.21 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three K1+ and one Tl3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three K1+ and one Tl3+ atom.
- 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:
- 1201736
- Report Number(s):
- mp-27525
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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