DOI: 10.17188/1286144
title: Materials Data on K2NaMo(OF)3 by Materials Project

description: K2NaMoO3F3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six O2- and six F1- atoms to form KO6F6 cuboctahedra that share corners with twelve KO6F6 cuboctahedra, faces with six KO6F6 cuboctahedra, faces with four NaO3F3 octahedra, and faces with four MoO3F3 octahedra. There are a spread of K–O bond distances ranging from 2.88–3.24 Å. There are a spread of K–F bond distances ranging from 2.99–3.08 Å. In the second K1+ site, K1+ is bonded to six O2- and six F1- atoms to form KO6F6 cuboctahedra that share corners with twelve KO6F6 cuboctahedra, faces with six KO6F6 cuboctahedra, faces with four NaO3F3 octahedra, and faces with four MoO3F3 octahedra. There are a spread of K–O bond distances ranging from 2.88–3.22 Å. There are a spread of K–F bond distances ranging from 2.98–3.09 Å. In the third K1+ site, K1+ is bonded to six O2- and six F1- atoms to form KO6F6 cuboctahedra that share corners with twelve KO6F6 cuboctahedra, faces with six KO6F6 cuboctahedra, faces with four NaO3F3 octahedra, and faces with four MoO3F3 octahedra. There are a spread of K–O bond distances ranging from 2.90–3.24 Å. There are a spread of K–F bond distances ranging from 3.00–3.07 Å. In the fourth K1+ site, K1+ is bonded to six O2- and six F1- atoms to form KO6F6 cuboctahedra that share corners with twelve KO6F6 cuboctahedra, faces with six KO6F6 cuboctahedra, faces with four NaO3F3 octahedra, and faces with four MoO3F3 octahedra. There are a spread of K–O bond distances ranging from 2.89–3.23 Å. There are a spread of K–F bond distances ranging from 2.96–3.11 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to three O2- and three F1- atoms to form NaO3F3 octahedra that share corners with six MoO3F3 octahedra and faces with eight KO6F6 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–16°. There are a spread of Na–O bond distances ranging from 2.41–2.47 Å. There are a spread of Na–F bond distances ranging from 2.24–2.26 Å. In the second Na1+ site, Na1+ is bonded to three O2- and three F1- atoms to form NaO3F3 octahedra that share corners with six MoO3F3 octahedra and faces with eight KO6F6 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–16°. There are one shorter (2.41 Å) and two longer (2.46 Å) Na–O bond lengths. There are two shorter (2.25 Å) and one longer (2.26 Å) Na–F bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to three O2- and three F1- atoms to form MoO3F3 octahedra that share corners with six NaO3F3 octahedra and faces with eight KO6F6 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–16°. There is one shorter (1.78 Å) and two longer (1.84 Å) Mo–O bond length. There are two shorter (2.02 Å) and one longer (2.23 Å) Mo–F bond lengths. In the second Mo6+ site, Mo6+ is bonded to three O2- and three F1- atoms to form MoO3F3 octahedra that share corners with six NaO3F3 octahedra and faces with eight KO6F6 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–16°. There is one shorter (1.78 Å) and two longer (1.84 Å) Mo–O bond length. There are two shorter (2.02 Å) and one longer (2.23 Å) Mo–F bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Na1+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Na1+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Na1+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Na1+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Na1+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Na1+, and one Mo6+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four K1+, one Na1+, and one Mo6+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to four K1+, one Na1+, and one Mo6+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to four K1+, one Na1+, and one Mo6+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to four K1+, one Na1+, and one Mo6+ atom. In the fifth F1- site, F1- is bonded in a distorted linear geometry to four K1+, one Na1+, and one Mo6+ atom. In the sixth F1- site, F1- is bonded in a distorted linear geometry to four K1+, one Na1+, and one Mo6+ atom.