Materials Data on KNaMo(OF2)2 by Materials Project

Abstract

KNaMo(OF2)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. K1+ is bonded to four equivalent O2- and eight equivalent F1- atoms to form KO4F8 cuboctahedra that share corners with four equivalent KO4F8 cuboctahedra, faces with four equivalent KO4F8 cuboctahedra, faces with four equivalent NaO2F4 octahedra, and faces with four equivalent MoO2F4 octahedra. All K–O bond lengths are 3.05 Å. All K–F bond lengths are 2.95 Å. Na1+ is bonded to two O2- and four equivalent F1- atoms to form NaO2F4 octahedra that share corners with six equivalent MoO2F4 octahedra and faces with four equivalent KO4F8 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are one shorter (2.30 Å) and one longer (2.54 Å) Na–O bond lengths. All Na–F bond lengths are 2.34 Å. Mo6+ is bonded to two O2- and four equivalent F1- atoms to form MoO2F4 octahedra that share corners with six equivalent NaO2F4 octahedra and faces with four equivalent KO4F8 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There is one shorter (1.77 Å) and one longer (1.85 Å) Mo–O bond length. All Mo–F bond lengths are 1.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Na1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent K1+, one Na1+, and one Mo6+ atom. F1- is bonded in a 2-coordinate geometry to two equivalent K1+, one Na1+, and one Mo6+ atom.