Materials Data on Cs3Sb2N3(O3F2)3 by Materials Project

Abstract

Cs3Sb2N3(O3F2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to seven O2- and five F1- atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.69 Å. There are a spread of Cs–F bond distances ranging from 3.15–3.37 Å. In the second Cs1+ site, Cs1+ is bonded to two equivalent O2- and six F1- atoms to form distorted edge-sharing CsO2F6 hexagonal bipyramids. Both Cs–O bond lengths are 3.29 Å. There are a spread of Cs–F bond distances ranging from 3.12–3.25 Å. Sb3+ is bonded in a 3-coordinate geometry to three F1- atoms. All Sb–F bond lengths are 1.99 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.30 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.26–1.28 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one N5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one N5+ atom. There are three 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 equivalent Cs1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three Cs1+ and one Sb3+ atom.