Materials Data on KNa7V7MoO24 by Materials Project

Abstract

KNa7V7MoO24 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, a faceface with one MoO6 octahedra, and faces with seven VO6 octahedra. There are a spread of K–O bond distances ranging from 2.69–2.76 Å. There are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, a faceface with one MoO6 octahedra, and faces with seven VO6 octahedra. There are a spread of Na–O bond distances ranging from 2.63–2.77 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, a faceface with one MoO6 octahedra, and faces with seven VO6 octahedra. There are a spread of Na–O bond distances ranging from 2.60–2.75 Å. In the third Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, a faceface with one MoO6 octahedra, and faces with seven VO6 octahedra. There are a spread of Na–O bond distances ranging from 2.62–2.73 Å. There are three inequivalent V+4.86+ sites. In the first V+4.86+ site, V+4.86+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four equivalent VO6 octahedra, a faceface with one KO12 cuboctahedra, and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of V–O bond distances ranging from 1.88–1.90 Å. In the second V+4.86+ site, V+4.86+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra, a faceface with one KO12 cuboctahedra, and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of V–O bond distances ranging from 1.89–1.92 Å. In the third V+4.86+ site, V+4.86+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra, a faceface with one KO12 cuboctahedra, and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.89 Å) and three longer (1.92 Å) V–O bond length. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent VO6 octahedra, a faceface with one KO12 cuboctahedra, and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.91 Å) and three longer (1.92 Å) Mo–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, one V+4.86+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two V+4.86+ atoms. In the third O2- site, O2- is bonded to one K1+, three Na1+, and two V+4.86+ atoms to form distorted face-sharing OKNa3V2 octahedra. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Na1+, one V+4.86+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two V+4.86+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two V+4.86+ atoms.