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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KTlF4 by Materials Project

KTlF4 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to eight F1- atoms to form distorted KF8 hexagonal bipyramids that share a cornercorner with one TlF7 pentagonal bipyramid, edges with two equivalent KF8 hexagonal bipyramids, and edges with six TlF7 pentagonal bipyramids. There are a spread of K–F bond distances ranging from 2.59–2.95 Å. In the second 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 2.63–3.24 Å. There are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to seven F1- atoms to form TlF7 pentagonal bipyramids that share a cornercorner with one KF8 hexagonal bipyramid, corners with three equivalent TlF7 pentagonal bipyramids, edges with three equivalent KF8 hexagonal bipyramids, and an edgeedge with one TlF7 pentagonal bipyramid. There are a spread of Tl–F bond distances ranging from 2.14–2.40 Å. In the second Tl3+ site, Tl3+ is bonded to seven F1- atoms to form TlF7 pentagonal bipyramids that share corners with five TlF7 pentagonal bipyramids, edges with three equivalent KF8 hexagonal bipyramids, and an edgeedge with one TlF7 pentagonal bipyramid. There are a spread of Tl–F bond distances ranging from 2.22–2.35 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent K1+ and two Tl3+ atoms to form distorted FK2Tl2 tetrahedra that share corners with six FK2Tl2 tetrahedra and edges with two equivalent FK3Tl tetrahedra. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Tl3+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two equivalent Tl3+ atoms. In the fourth F1- site, F1- is bonded to three K1+ and one Tl3+ atom to form distorted FK3Tl tetrahedra that share corners with eight FK2Tl2 tetrahedra and an edgeedge with one FK3Tl tetrahedra. In the fifth F1- site, F1- is bonded to three K1+ and one Tl3+ atom to form a mixture of distorted edge and corner-sharing FK3Tl tetrahedra. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Tl3+ atoms. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Tl3+ atoms. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Tl3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3TlF6 by Materials Project

K3TlF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent KF6 octahedra, and faces with four equivalent TlF6 octahedra. All K–F bond lengths are 3.33 Å. In the second K1+ site, K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent TlF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.51 Å. Tl3+ is bonded to six equivalent F1- atoms to form TlF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–F bond lengths are 2.19 Å. F1- is bonded in a distorted linear geometry to five K1+ and one Tl3+ atom.

36 MATERIALS SCIENCE↗