Materials Data on CeTlF5 by Materials Project
CeTlF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ce–F bond distances ranging from 2.16–2.77 Å. In the second Ce4+ site, Ce4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ce–F bond distances ranging from 2.18–2.46 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to nine F1- atoms. There are a spread of Tl–F bond distances ranging from 2.80–3.42 Å. In the second 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 2.77–3.37 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Ce4+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Ce4+ and one Tl1+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Ce4+ and four Tl1+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Ce4+ and three Tl1+ atoms. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Ce4+ and three Tl1+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ce4+ and one Tl1+ atom. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to two Ce4+ and one Tl1+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ce4+ and one Tl1+ atom. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to one Ce4+ and three Tl1+ atoms. In the tenth F1- site, F1- is bonded in a 4-coordinate geometry to three Ce4+ and one Tl1+ atom.