Materials Data on Ba3Sr(ClF)4 by Materials Project

Abstract

Ba3Sr(ClF)4 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to five Cl1- and four equivalent F1- atoms. There are one shorter (3.27 Å) and four longer (3.30 Å) Ba–Cl bond lengths. All Ba–F bond lengths are 2.68 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to five Cl1- and four equivalent F1- atoms. There are one shorter (3.22 Å) and four longer (3.31 Å) Ba–Cl bond lengths. All Ba–F bond lengths are 2.68 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to five Cl1- and four equivalent F1- atoms. There are one shorter (3.24 Å) and four longer (3.29 Å) Ba–Cl bond lengths. All Ba–F bond lengths are 2.68 Å. Sr2+ is bonded in a 9-coordinate geometry to five Cl1- and four equivalent F1- atoms. There are one shorter (3.13 Å) and four longer (3.28 Å) Sr–Cl bond lengths. All Sr–F bond lengths are 2.57 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Sr2+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Ba2+, four equivalent Sr2+, and four equivalent F1- atoms. All Cl–F bond lengths are 3.25 Å. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. In the second F1- site, F1- is bonded to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Cl1- atoms to form a mixture of edge, face, and corner-sharing FBa2Sr2Cl2 tetrahedra.