Materials Data on CsTh3F13 by Materials Project

Abstract

CsTh3F13 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 5-coordinate geometry to eleven F1- atoms. There are a spread of Cs–F bond distances ranging from 2.88–3.48 Å. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Th–F bond distances ranging from 2.33–2.50 Å. In the second Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Th–F bond distances ranging from 2.33–2.49 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Th4+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Cs1+ and two equivalent Th4+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Th4+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Cs1+ and two Th4+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Th4+ atoms. In the sixth F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Th4+ atoms. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two equivalent Th4+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one Cs1+ and two Th4+ atoms. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two Th4+ atoms.