Materials Data on K3Na5V2(MoO4)6 by Materials Project

Abstract

K3Na5V2(MoO4)6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with two equivalent VO6 octahedra, and faces with six MoO6 octahedra. There are a spread of K–O bond distances ranging from 2.76–2.88 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with two equivalent VO6 octahedra, and faces with six MoO6 octahedra. There are a spread of K–O bond distances ranging from 2.76–2.85 Å. In the third K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with two equivalent VO6 octahedra, and faces with six MoO6 octahedra. There are a spread of K–O bond distances ranging from 2.77–2.89 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 four equivalent KO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with two equivalent VO6 octahedra, and faces with six MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.68–2.92 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 KO12 cuboctahedra, faces with six NaO12 cuboctahedra, faces with two equivalent VO6 octahedra, and faces with six MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.62–2.90 Å. In the third 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 two equivalent KO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with two equivalent VO6 octahedra, and faces with six MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.67–2.90 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 NaO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with two equivalent VO6 octahedra, and faces with six MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.62–2.90 Å. In the fifth Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with two equivalent VO6 octahedra, and faces with six MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.64–2.90 Å. V4+ 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 three KO12 cuboctahedra, and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of V–O bond distances ranging from 1.96–2.08 Å. There are three inequivalent Mo+5.33+ sites. In the first Mo+5.33+ site, Mo+5.33+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO6 octahedra, faces with three KO12 cuboctahedra, and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Mo–O bond distances ranging from 1.93–1.97 Å. In the second Mo+5.33+ site, Mo+5.33+ 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 three KO12 cuboctahedra, and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mo–O bond distances ranging from 1.91–2.03 Å. In the third Mo+5.33+ site, Mo+5.33+ 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 three KO12 cuboctahedra, and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mo–O bond distances ranging from 1.90–2.01 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 equivalent Mo+5.33+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two equivalent Mo+5.33+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two equivalent Mo+5.33+ atoms. In the fourth O2- site, O2- is bonded to one K1+, three Na1+, and two equivalent V4+ atoms to form distorted OKNa3V2 octahedra that share corners with two equivalent OK2Na2V2 octahedra and faces with six OK2Na2VMo octahedra. The corner-sharing octahedral tilt angles are 1°. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two equivalent Mo+5.33+ atoms. In the sixth O2- site, O2- is bonded to two K1+, two Na1+, and two equivalent Mo+5.33+ atoms to form distorted OK2Na2Mo2 octahedra that share corners with eight OK3NaVMo octahedra, edges with two equivalent OK2Na2V2 octahedra, and faces with four OKNa3VMo octahedra. The corner-sharing octahedra tilt angles range from 2–59°. In the seventh O2- site, O2- is bonded to two K1+, two Na1+, and two equivalent Mo+5.33+ atoms to form distorted OK2Na2Mo2 octahedra that share corners with twelve OK2Na2Mo2 octahedra, edges with two equivalent OK2Na2V2 octahedra, and faces with two equivalent OK3NaVMo octahedra. The corner-sharing octahedra tilt angles range from 2–58°. In the eighth O2- site, O2- is bonded to two K1+, two Na1+, and two equivalent V4+ atoms to form distorted OK2Na2V2 octahedra that share corners with two equivalent OKNa3V2 octahedra, edges with four OK2Na2Mo2 octahedra, and faces with six OK2Na2VMo octahedra. The corner-sharing octahedral tilt angles are 1°. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two Mo+5.33+ atoms. In the tenth O2- site, O2- is bonded to one K1+, three Na1+, one V4+, and one Mo+5.33+ atom to form distorted OKNa3VMo octahedra that share corners with six OK3NaVMo octahedra, edges with two equivalent OKNa3VMo octahedra, and faces with four OK3NaVMo octahedra. The corner-sharing octahedra tilt angles range from 1–57°. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two Mo+5.33+ atoms. In the twelfth O2- site, O2- is bonded to two K1+, two Na1+, one V4+, and one Mo+5.33+ atom to form distorted OK2Na2VMo octahedra that share corners with six OK3NaVMo octahedra, edges with two equivalent OK2Na2VMo octahedra, and faces with four OK3NaVMo octahedra. The corner-sharing octahedra tilt angles range from 1–58°. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two Mo+5.33+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two Mo+5.33+ atoms. In the fifteenth O2- site, O2- is bonded to three K1+, one Na1+, one V4+, and one Mo+5.33+ atom to form distorted OK3NaVMo octahedra that share corners with six OK2Na2Mo2 octahedra, edges with two equivalent OK3NaVMo octahedra, and faces with five OKNa3V2 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four Na1+, one V4+, and one Mo+5.33+ atom.