Materials Data on CsSbClF3 by Materials Project

Abstract

CsSbClF3 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to four equivalent Cl1- and six F1- atoms. All Cs–Cl bond lengths are 3.73 Å. There are two shorter (3.12 Å) and four longer (3.19 Å) Cs–F bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four equivalent Cl1- and eight F1- atoms. All Cs–Cl bond lengths are 3.67 Å. There are four shorter (3.20 Å) and four longer (3.62 Å) Cs–F bond lengths. Sb3+ is bonded in a 5-coordinate geometry to two equivalent Cl1- and three F1- atoms. Both Sb–Cl bond lengths are 2.93 Å. There is one shorter (1.97 Å) and two longer (2.01 Å) Sb–F bond length. Cl1- is bonded to four Cs1+, two equivalent Sb3+, and two equivalent F1- atoms to form a mixture of distorted edge, face, and corner-sharing ClCs4Sb2F2 hexagonal bipyramids. Both Cl–F bond lengths are 3.23 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two Cs1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three Cs1+, one Sb3+, and two equivalent Cl1- atoms.