Materials Data on CsCeF5 by Materials Project
CsCeF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Cs–F bond distances ranging from 2.98–3.38 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to nine F1- atoms. There are a spread of Cs–F bond distances ranging from 3.03–3.60 Å. There are two inequivalent Ce4+ sites. In the first 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 2.16–2.53 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 2.17–2.42 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Ce4+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two Ce4+ atoms. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two Ce4+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three Cs1+ and one Ce4+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to three Cs1+ and one Ce4+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Cs1+ and two Ce4+ atoms. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to three Cs1+ and one Ce4+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Ce4+ atoms. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to four Cs1+ and one Ce4+ atom. In the tenth F1- site, F1- is bonded in a linear geometry to two Ce4+ atoms.