Materials Data on KRb2Mo(OF)3 by Materials Project
Rb2KMoO3F3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to six O2- and six F1- atoms. There are a spread of Rb–O bond distances ranging from 3.06–3.52 Å. There are a spread of Rb–F bond distances ranging from 3.17–3.34 Å. In the second Rb1+ site, Rb1+ is bonded to six O2- and six F1- atoms to form distorted RbO6F6 cuboctahedra that share corners with twelve RbO6F6 cuboctahedra, faces with two equivalent RbO6F6 cuboctahedra, faces with four KO3F3 octahedra, and faces with four MoO3F3 octahedra. There are a spread of Rb–O bond distances ranging from 3.07–3.48 Å. There are a spread of Rb–F bond distances ranging from 3.18–3.31 Å. In the third Rb1+ site, Rb1+ is bonded to six O2- and six F1- atoms to form distorted RbO6F6 cuboctahedra that share corners with four equivalent RbO6F6 cuboctahedra, faces with six RbO6F6 cuboctahedra, faces with four KO3F3 octahedra, and faces with four MoO3F3 octahedra. There are a spread of Rb–O bond distances ranging from 3.05–3.50 Å. There are a spread of Rb–F bond distances ranging from 3.17–3.29 Å. In the fourth Rb1+ site, Rb1+ is bonded to six O2- and six F1- atoms to form distorted RbO6F6 cuboctahedra that share corners with twelve RbO6F6 cuboctahedra, faces with four equivalent RbO6F6 cuboctahedra, faces with four KO3F3 octahedra, and faces with four MoO3F3 octahedra. There are a spread of Rb–O bond distances ranging from 3.08–3.50 Å. There are a spread of Rb–F bond distances ranging from 3.17–3.31 Å. There are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to three O2- and three F1- atoms to form KO3F3 octahedra that share corners with six MoO3F3 octahedra and faces with six RbO6F6 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–17°. There are one shorter (2.72 Å) and two longer (2.74 Å) K–O bond lengths. There are two shorter (2.51 Å) and one longer (2.52 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded to three O2- and three F1- atoms to form KO3F3 octahedra that share corners with six MoO3F3 octahedra and faces with six RbO6F6 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of K–O bond distances ranging from 2.73–2.75 Å. There are one shorter (2.50 Å) and two longer (2.51 Å) K–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 KO3F3 octahedra and faces with six RbO6F6 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–17°. There is one shorter (1.78 Å) and two longer (1.84 Å) Mo–O bond length. There are a spread of Mo–F bond distances ranging from 2.02–2.23 Å. In the second Mo6+ site, Mo6+ is bonded to three O2- and three F1- atoms to form MoO3F3 octahedra that share corners with six KO3F3 octahedra and faces with six RbO6F6 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–18°. There is one shorter (1.78 Å) and two longer (1.84 Å) Mo–O bond length. There are a spread of Mo–F bond distances ranging from 2.02–2.23 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+, one K1+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+, one K1+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+, one K1+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+, one K1+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+, one K1+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+, one K1+, 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 Rb1+, one K1+, and one Mo6+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to four Rb1+, one K1+, and one Mo6+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to four Rb1+, one K1+, and one Mo6+ atom. In the fourth F1- site, F1- is bonded in a distorted linear geometry to four Rb1+, one K1+, and one Mo6+ atom. In the fifth F1- site, F1- is bonded in a distorted linear geometry to four Rb1+, one K1+, and one Mo6+ atom. In the sixth F1- site, F1- is bonded in a distorted linear geometry to four Rb1+, one K1+, and one Mo6+ atom.