Materials Data on Cs2Nb3Cl7O5 by Materials Project

Abstract

Cs2Nb3O5Cl7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.44–4.01 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.03 Å. There are a spread of Nb–Cl bond distances ranging from 2.43–2.73 Å. In the second Nb5+ site, Nb5+ is bonded in a distorted octahedral geometry to four O2- and two equivalent Cl1- atoms. There are two shorter (1.87 Å) and two longer (2.19 Å) Nb–O bond lengths. Both Nb–Cl bond lengths are 2.42 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Nb5+ and one Cl1- atom. The O–Cl bond length is 3.07 Å. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ and two equivalent Cl1- atoms. Both O–Cl bond lengths are 2.97 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 8-coordinate geometry to two equivalent Cs1+, two equivalent Nb5+, and four O2- atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and one Nb5+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and one Nb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Nb5+ atom.