Materials Data on Ba5Cu4ClF17 by Materials Project

Abstract

Ba5Cu4ClF17 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Cl1- and nine F1- atoms. The Ba–Cl bond length is 3.47 Å. There are a spread of Ba–F bond distances ranging from 2.73–2.94 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.71–2.89 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to two equivalent Cl1- and eight F1- atoms. Both Ba–Cl bond lengths are 3.42 Å. There are a spread of Ba–F bond distances ranging from 2.66–2.93 Å. In the fourth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine F1- atoms. There are six shorter (2.80 Å) and three longer (2.82 Å) Ba–F bond lengths. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to one Cl1- and four F1- atoms to form distorted CuClF4 square pyramids that share corners with two equivalent CuF6 octahedra and corners with two equivalent CuClF4 square pyramids. The corner-sharing octahedral tilt angles are 62°. The Cu–Cl bond length is 2.59 Å. There is two shorter (1.88 Å) and two longer (1.97 Å) Cu–F bond length. In the second Cu2+ site, Cu2+ is bonded to five F1- atoms to form corner-sharing CuF5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are three shorter (1.93 Å) and two longer (2.09 Å) Cu–F bond lengths. In the third Cu2+ site, Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share a cornercorner with one CuClF4 square pyramid and a cornercorner with one CuF5 trigonal bipyramid. There are a spread of Cu–F bond distances ranging from 1.94–2.37 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 12-coordinate geometry to six Ba2+ and six F1- atoms. There are three shorter (3.42 Å) and three longer (3.50 Å) Cl–F bond lengths. In the second Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three equivalent Cu2+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Cu2+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+, one Cu2+, and two equivalent Cl1- atoms. In the third F1- site, F1- is bonded to three Ba2+ and one Cu2+ atom to form distorted edge-sharing FBa3Cu tetrahedra. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two Cu2+, and one Cl1- atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to one Ba2+ and two Cu2+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Cu2+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Cu2+ atom.