Materials Data on K3Ba3Li2Al4B6O20F by Materials Project

Abstract

K3Li2Ba3Al4B6O20F crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. K1+ is bonded in a 1-coordinate geometry to eight O2- and one F1- atom. There are a spread of K–O bond distances ranging from 3.07–3.29 Å. The K–F bond length is 2.61 Å. Li1+ is bonded to three equivalent O2- and one F1- atom to form corner-sharing LiO3F tetrahedra. All Li–O bond lengths are 1.94 Å. The Li–F bond length is 1.89 Å. Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–2.84 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is one shorter (1.73 Å) and three longer (1.77 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is one shorter (1.74 Å) and three longer (1.78 Å) Al–O bond length. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, one Ba2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ba2+, one Al3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ba2+, one Al3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to three equivalent K1+ and two Al3+ atoms. F1- is bonded in a distorted trigonal bipyramidal geometry to three equivalent K1+ and two equivalent Li1+ atoms.