Materials Data on K2Na6V5(MoO8)3 by Materials Project

Abstract

K2Na6V5(MoO8)3 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, faces with three MoO6 octahedra, and faces with five VO6 octahedra. There are a spread of K–O bond distances ranging from 2.68–2.82 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 NaO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, faces with three MoO6 octahedra, and faces with five VO6 octahedra. There are a spread of Na–O bond distances ranging from 2.63–2.86 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight equivalent KO12 cuboctahedra, faces with six NaO12 cuboctahedra, faces with three MoO6 octahedra, and faces with five VO6 octahedra. There are a spread of Na–O bond distances ranging from 2.59–2.85 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 three MoO6 octahedra, and faces with five VO6 octahedra. There are a spread of Na–O bond distances ranging from 2.62–2.85 Å. There are five inequivalent V+4.40+ sites. In the first V+4.40+ site, V+4.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four VO6 octahedra, faces with two equivalent KO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of V–O bond distances ranging from 1.88–1.97 Å. In the second V+4.40+ site, V+4.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four VO6 octahedra, faces with two equivalent KO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of V–O bond distances ranging from 1.93–2.03 Å. In the third V+4.40+ site, V+4.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four MoO6 octahedra, faces with two equivalent KO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of V–O bond distances ranging from 1.90–1.99 Å. In the fourth V+4.40+ site, V+4.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four VO6 octahedra, faces with two equivalent KO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of V–O bond distances ranging from 1.91–2.00 Å. In the fifth V+4.40+ site, V+4.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra, faces with two equivalent KO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of V–O bond distances ranging from 1.90–1.97 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four MoO6 octahedra, faces with two equivalent KO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 1.90–1.93 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four VO6 octahedra, faces with two equivalent KO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 1.90–1.97 Å. In the third Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four VO6 octahedra, faces with two equivalent KO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 1.90–1.95 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two Mo6+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, one V+4.40+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two V+4.40+ atoms. In the fourth O2- site, O2- is bonded to one K1+, three Na1+, and two V+4.40+ atoms to form distorted OKNa3V2 octahedra that share corners with two equivalent OKNa3V2 octahedra and faces with three OK2Na2V2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, one V+4.40+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, one V+4.40+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, one V+4.40+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two V+4.40+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Na1+, and two Mo6+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two Mo6+ atoms. In the eleventh O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two V+4.40+ atoms to form distorted OK2Na2V2 octahedra that share edges with two equivalent OK2Na2V2 octahedra and faces with two equivalent OKNa3V2 octahedra. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two V+4.40+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Na1+, one V+4.40+, and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four Na1+, one V+4.40+, and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two V+4.40+ atoms to form distorted OK2Na2V2 octahedra that share corners with two equivalent ONa4V2 octahedra, edges with two equivalent OK2Na2V2 octahedra, and faces with two equivalent OKNa3V2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixteenth O2- site, O2- is bonded to four Na1+ and two V+4.40+ atoms to form distorted ONa4V2 octahedra that share corners with two equivalent OK2Na2V2 octahedra and faces with two equivalent OKNa3V2 octahedra. The corner-sharing octahedral tilt angles are 0°.