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Materials Data on UTlF5 by Materials Project

UTlF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of U–F bond distances ranging from 2.19–2.44 Å. In the second U4+ site, U4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of U–F bond distances ranging from 2.16–2.75 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 2.82–3.31 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tl–F bond distances ranging from 2.84–3.20 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent U4+ and one Tl1+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent U4+ and one Tl1+ atom. In the third F1- site, F1- is bonded in a linear geometry to two U4+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two U4+ and one Tl1+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one U4+ and three Tl1+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one U4+ and four Tl1+ atoms. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to one U4+ and two Tl1+ atoms. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to two U4+ and one Tl1+ atom. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to one U4+ and three Tl1+ atoms. In the tenth F1- site, F1- is bonded in a 4-coordinate geometry to three U4+ and one Tl1+ atom.

36 MATERIALS SCIENCE↗

Materials Data on U6TlF25 by Materials Project

U6TlF25 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. U4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of U–F bond distances ranging from 2.30–2.48 Å. Tl1+ is bonded in a distorted cuboctahedral geometry to twelve F1- atoms. There are six shorter (3.11 Å) and six longer (3.15 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 U4+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent U4+ atoms. In the third F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent U4+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent U4+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent U4+ and one Tl1+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent U4+ and one Tl1+ atom.

36 MATERIALS SCIENCE↗

Materials Data on U3TlF13 by Materials Project

U3TlF13 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of U–F bond distances ranging from 2.26–2.47 Å. In the second U4+ site, U4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of U–F bond distances ranging from 2.23–2.46 Å. Tl1+ is bonded in a 5-coordinate geometry to eleven F1- atoms. There are a spread of Tl–F bond distances ranging from 2.80–3.38 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two U4+ and one Tl1+ atom. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent U4+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent U4+ and one Tl1+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent U4+ and two equivalent Tl1+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent U4+ and one Tl1+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two U4+ and one Tl1+ atom. In the seventh F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three U4+ atoms. In the eighth F1- site, F1- is bonded in a distorted linear geometry to two equivalent U4+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to two U4+ and one Tl1+ atom.

36 MATERIALS SCIENCE↗