Materials Data on K6BiH3(Cl2F)4 by Materials Project

Abstract

K6BiH3(Cl2F)4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Cl1- atoms to form KCl6 octahedra that share edges with two equivalent BiCl6 octahedra and edges with four equivalent KCl6 octahedra. There are two shorter (3.09 Å) and four longer (3.31 Å) K–Cl bond lengths. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to six Cl1- and two equivalent F1- atoms. There are two shorter (3.25 Å) and four longer (3.35 Å) K–Cl bond lengths. Both K–F bond lengths are 2.73 Å. Bi3+ is bonded to six equivalent Cl1- atoms to form BiCl6 octahedra that share edges with six equivalent KCl6 octahedra. All Bi–Cl bond lengths are 2.74 Å. H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.00 Å) and one longer (1.42 Å) H–F bond length. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six K1+ atoms to form distorted ClK6 octahedra that share corners with three equivalent ClK6 octahedra, corners with six equivalent ClK4Bi square pyramids, edges with nine equivalent ClK4Bi square pyramids, and a faceface with one ClK6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Cl1- site, Cl1- is bonded to four K1+ and one Bi3+ atom to form distorted ClK4Bi square pyramids that share corners with two equivalent ClK6 octahedra, corners with seven equivalent ClK4Bi square pyramids, edges with three equivalent ClK6 octahedra, and edges with five equivalent ClK4Bi square pyramids. The corner-sharing octahedral tilt angles are 37°. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three equivalent H1+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one H1+ atom.