Materials Data on Cs5V5FeCl6O13 by Materials Project

Abstract

Cs5V5FeO13Cl6 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Cs–O bond lengths are 3.27 Å. All Cs–Cl bond lengths are 3.53 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to seven O2- and six Cl1- atoms. There are a spread of Cs–O bond distances ranging from 3.36–3.73 Å. There are a spread of Cs–Cl bond distances ranging from 3.63–3.97 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to five O2- atoms to form distorted corner-sharing VO5 trigonal bipyramids. There is one shorter (1.63 Å) and four longer (1.99 Å) V–O bond length. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent VO4 tetrahedra and a cornercorner with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.64–1.81 Å. Fe2+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.38 Å) and four longer (2.46 Å) Fe–Cl bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to four equivalent Cs1+ and one V5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three Cs1+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+ and two V5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cs1+ and two equivalent V5+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Cs1+ and one Fe2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to four equivalent Cs1+ and one Fe2+ atom.