Materials Data on K2Be3Ni2F12 by Materials Project

Abstract

K2Be3Ni2F12 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.82–3.21 Å. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of K–F bond distances ranging from 2.88–3.20 Å. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with four NiF6 octahedra. The corner-sharing octahedra tilt angles range from 16–50°. There are a spread of Be–F bond distances ranging from 1.54–1.56 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with six equivalent BeF4 tetrahedra. All Ni–F bond lengths are 2.02 Å. In the second Ni2+ site, Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with six equivalent BeF4 tetrahedra. All Ni–F bond lengths are 2.03 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one K1+, one Be2+, and one Ni2+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to three K1+, one Be2+, and one Ni2+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two K1+, one Be2+, and one Ni2+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one K1+, one Be2+, and one Ni2+ atom.