Materials Data on Ba5Cd2Sb5F by Materials Project

Abstract

Ba5Cd2Sb5F crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six Sb+2.60- atoms to form BaSb6 octahedra that share edges with two equivalent BaSb6 octahedra and edges with four equivalent CdSb4 tetrahedra. There are two shorter (3.50 Å) and four longer (3.51 Å) Ba–Sb bond lengths. In the second Ba2+ site, Ba2+ is bonded in a bent 120 degrees geometry to six Sb+2.60- and two equivalent F1- atoms. There are four shorter (3.79 Å) and two longer (3.94 Å) Ba–Sb bond lengths. Both Ba–F bond lengths are 2.81 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted hexagonal planar geometry to six Sb+2.60- atoms. There are two shorter (3.54 Å) and four longer (3.60 Å) Ba–Sb bond lengths. In the fourth Ba2+ site, Ba2+ is bonded in a distorted single-bond geometry to five Sb+2.60- and one F1- atom. There are a spread of Ba–Sb bond distances ranging from 3.50–3.59 Å. The Ba–F bond length is 2.71 Å. Cd2+ is bonded to four Sb+2.60- atoms to form CdSb4 tetrahedra that share corners with three equivalent CdSb4 tetrahedra and edges with two equivalent BaSb6 octahedra. There are a spread of Cd–Sb bond distances ranging from 2.96–3.11 Å. There are three inequivalent Sb+2.60- sites. In the first Sb+2.60- site, Sb+2.60- is bonded in a 8-coordinate geometry to six Ba2+ and two equivalent Cd2+ atoms. In the second Sb+2.60- site, Sb+2.60- is bonded in a 7-coordinate geometry to five Ba2+ and two equivalent Cd2+ atoms. In the third Sb+2.60- site, Sb+2.60- is bonded in a 8-coordinate geometry to six Ba2+, one Cd2+, and one Sb+2.60- atom. The Sb–Sb bond length is 2.85 Å. F1- is bonded to four Ba2+ atoms to form corner-sharing FBa4 tetrahedra.