Materials Data on KNa7V6(MoO12)2 by Materials Project

Abstract

KNa7V6(MoO12)2 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, faces with two equivalent MoO6 octahedra, and faces with six VO6 octahedra. There are a spread of K–O bond distances ranging from 2.69–2.79 Å. There are five 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 NaO12 cuboctahedra, faces with two equivalent MoO6 octahedra, and faces with six VO6 octahedra. There are a spread of Na–O bond distances ranging from 2.60–2.81 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 NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, faces with two equivalent MoO6 octahedra, and faces with six VO6 octahedra. There are a spread of Na–O bond distances ranging from 2.60–2.81 Å. In the third 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, faces with two equivalent MoO6 octahedra, and faces with six VO6 octahedra. There are a spread of Na–O bond distances ranging from 2.62–2.82 Å. In the fourth 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, faces with two equivalent MoO6 octahedra, and faces with six VO6 octahedra. There are a spread of Na–O bond distances ranging from 2.57–2.79 Å. In the fifth Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, faces with two equivalent MoO6 octahedra, and faces with six VO6 octahedra. There are a spread of Na–O bond distances ranging from 2.59–2.80 Å. There are two inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four 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 are a spread of V–O bond distances ranging from 1.90–1.93 Å. In the second V+4.67+ site, V+4.67+ 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 is five shorter (1.91 Å) and one longer (1.93 Å) V–O bond length. Mo6+ is bonded to six O2- atoms to form MoO6 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 0–1°. There is three shorter (1.91 Å) and three longer (1.92 Å) Mo–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, one V+4.67+, 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+4.67+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Na1+, one V+4.67+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two V+4.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two equivalent Mo6+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two equivalent Mo6+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two equivalent V+4.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two equivalent V+4.67+ atoms. In the ninth O2- site, O2- is bonded to one K1+, three Na1+, and two equivalent V+4.67+ atoms to form distorted corner-sharing OKNa3V2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the tenth O2- site, O2- is bonded to four Na1+ and two equivalent V+4.67+ atoms to form distorted corner-sharing ONa4V2 octahedra. The corner-sharing octahedral tilt angles are 1°.