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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Be2TlF5 by Materials Project

Be2TlF5 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four F1- atoms to form corner-sharing BeF4 tetrahedra. There are a spread of Be–F bond distances ranging from 1.51–1.58 Å. In the second Be2+ site, Be2+ is bonded to four F1- atoms to form corner-sharing BeF4 tetrahedra. There are a spread of Be–F bond distances ranging from 1.51–1.58 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Tl–F bond distances ranging from 2.94–2.98 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are four shorter (2.98 Å) and two longer (3.00 Å) Tl–F bond lengths. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Be2+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Be2+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Be2+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Be2+ and three Tl1+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Be2+ and three Tl1+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Be2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BeTl2F4 by Materials Project

BeTl2F4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of Be–F bond distances ranging from 1.56–1.59 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Tl–F bond distances ranging from 2.76–3.20 Å. In the second Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Tl–F bond distances ranging from 2.82–3.39 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Be2+ and four Tl1+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Be2+ and five Tl1+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Be2+ and five Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Be2TlF5 by Materials Project

Be2TlF5 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four F1- atoms to form corner-sharing BeF4 tetrahedra. There are a spread of Be–F bond distances ranging from 1.51–1.58 Å. In the second Be2+ site, Be2+ is bonded to four F1- atoms to form corner-sharing BeF4 tetrahedra. There are a spread of Be–F bond distances ranging from 1.51–1.58 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Tl–F bond distances ranging from 2.96–3.02 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are four shorter (2.93 Å) and two longer (2.99 Å) Tl–F bond lengths. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Be2+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Be2+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Be2+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Be2+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Be2+ and three Tl1+ atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Be2+ and three Tl1+ atoms.

36 MATERIALS SCIENCE↗