Materials Data on K2NaMo(OF)3 by Materials Project

Abstract

K2NaMoO3F3 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. K1+ is bonded to six O2- and six F1- atoms to form KO6F6 cuboctahedra that share corners with twelve equivalent KO6F6 cuboctahedra, faces with six equivalent KO6F6 cuboctahedra, faces with four equivalent NaO3F3 octahedra, and faces with four equivalent MoO3F3 octahedra. There are a spread of K–O bond distances ranging from 2.90–3.25 Å. There are a spread of K–F bond distances ranging from 2.99–3.07 Å. Na1+ is bonded to three O2- and three F1- atoms to form NaO3F3 octahedra that share corners with six equivalent MoO3F3 octahedra and faces with eight equivalent KO6F6 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. All Na–O bond lengths are 2.42 Å. There are one shorter (2.26 Å) and two longer (2.27 Å) Na–F bond lengths. Mo6+ is bonded to three O2- and three F1- atoms to form MoO3F3 octahedra that share corners with six equivalent NaO3F3 octahedra and faces with eight equivalent KO6F6 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. There is one shorter (1.78 Å) and two longer (1.83 Å) Mo–O bond length. There are two shorter (2.03 Å) and one longer (2.24 Å) Mo–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent K1+, 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. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+, one Na1+, and one Mo6+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to four equivalent K1+, one Na1+, and one Mo6+ atom.