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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TlBiF4 by Materials Project

TlBiF4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Tl1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Tl–F bond distances ranging from 2.59–3.01 Å. Bi3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Bi–F bond distances ranging from 2.31–2.53 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Tl1+ and two equivalent Bi3+ atoms. In the second F1- site, F1- is bonded to three equivalent Tl1+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing FTl3Bi tetrahedra. In the third F1- site, F1- is bonded to one Tl1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing FTlBi3 tetrahedra. In the fourth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlBi3F10 by Materials Project

TlBi3F10 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tl1+ is bonded in a distorted tetrahedral geometry to four equivalent F1- atoms. All Tl–F bond lengths are 2.88 Å. Bi3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.31 Å) and four longer (2.49 Å) Bi–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Bi3+ atoms. In the second F1- site, F1- is bonded to one Tl1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing FTlBi3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlBiF4 by Materials Project

TlBiF4 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Tl1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Tl–F bond distances ranging from 2.78–3.22 Å. Bi3+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Bi–F bond distances ranging from 2.18–2.46 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Tl1+ and two equivalent Bi3+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent Tl1+ and one Bi3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Tl1+ and two equivalent Bi3+ atoms. In the fourth F1- site, F1- is bonded to two equivalent Tl1+ and two equivalent Bi3+ atoms to form distorted corner-sharing FTl2Bi2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlBiF4 by Materials Project

TlBiF4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tl1+ is bonded in a distorted body-centered cubic geometry to eight equivalent F1- atoms. All Tl–F bond lengths are 2.86 Å. Bi3+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Bi–F bond lengths are 2.41 Å. F1- is bonded to two equivalent Tl1+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing FTl2Bi2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlBiF4 by Materials Project

TlBiF4 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Tl1+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Tl–F bond lengths are 2.80 Å. Bi3+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Bi–F bond lengths are 2.43 Å. F1- is bonded to two equivalent Tl1+ and two equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing FTl2Bi2 tetrahedra.

36 MATERIALS SCIENCE↗