Materials Data on K3TlF6 by Materials Project

Dataset · Wed Jul 15 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1201736· OSTI ID:1201736

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: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1201736
• Report Number(s): mp-27525
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
F-K-Tl
K3TlF6
crystal structure