KNa3V2(MoO6)2 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmm2 space group. K(1) is bonded to one O(5), one O(9), two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(7) atoms to form KO12 cuboctahedra that share corners with four equivalent K(1)O12 cuboctahedra, corners with eight equivalent Na(2)O12 cuboctahedra, faces with two equivalent Na(3)O12 cuboctahedra, faces with four equivalent Na(1)O12 cuboctahedra,  a faceface with one V(2)O6 octahedra,  a faceface with one V(3)O6 octahedra,  a faceface with one Mo(1)O6 octahedra,  a faceface with one Mo(2)O6 octahedra, faces with two equivalent V(1)O6 octahedra, and faces with two equivalent Mo(3)O6 octahedra. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(5), one O(9), two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(7) atoms to form distorted NaO12 cuboctahedra that share corners with four equivalent Na(1)O12 cuboctahedra, corners with eight equivalent Na(3)O12 cuboctahedra, faces with two equivalent Na(2)O12 cuboctahedra, faces with four equivalent K(1)O12 cuboctahedra,  a faceface with one V(2)O6 octahedra,  a faceface with one V(3)O6 octahedra,  a faceface with one Mo(1)O6 octahedra,  a faceface with one Mo(2)O6 octahedra, faces with two equivalent V(1)O6 octahedra, and faces with two equivalent Mo(3)O6 octahedra. In the second Na site, Na(2) is bonded to one O(10), one O(6), two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(8) atoms to form distorted NaO12 cuboctahedra that share corners with four equivalent Na(2)O12 cuboctahedra, corners with eight equivalent K(1)O12 cuboctahedra, faces with two equivalent Na(1)O12 cuboctahedra, faces with four equivalent Na(3)O12 cuboctahedra,  a faceface with one V(2)O6 octahedra,  a faceface with one V(3)O6 octahedra,  a faceface with one Mo(1)O6 octahedra,  a faceface with one Mo(2)O6 octahedra, faces with two equivalent V(1)O6 octahedra, and faces with two equivalent Mo(3)O6 octahedra. In the third Na site, Na(3) is bonded to one O(10), one O(6), two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(8) atoms to form distorted NaO12 cuboctahedra that share corners with four equivalent Na(3)O12 cuboctahedra, corners with eight equivalent Na(1)O12 cuboctahedra, faces with two equivalent K(1)O12 cuboctahedra, faces with four equivalent Na(2)O12 cuboctahedra,  a faceface with one V(2)O6 octahedra,  a faceface with one V(3)O6 octahedra,  a faceface with one Mo(1)O6 octahedra,  a faceface with one Mo(2)O6 octahedra, faces with two equivalent V(1)O6 octahedra, and faces with two equivalent Mo(3)O6 octahedra. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(7), one O(8), two equivalent O(2), and two equivalent O(4) atoms to form VO6 octahedra that share corners with two equivalent V(3)O6 octahedra, corners with two equivalent Mo(2)O6 octahedra, corners with two equivalent Mo(3)O6 octahedra, faces with two equivalent K(1)O12 cuboctahedra, faces with two equivalent Na(1)O12 cuboctahedra, faces with two equivalent Na(2)O12 cuboctahedra, and faces with two equivalent Na(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second V site, V(2) is bonded to one O(10), one O(9), and four equivalent O(3) atoms to form distorted VO6 octahedra that share corners with two equivalent V(3)O6 octahedra, corners with four equivalent Mo(3)O6 octahedra, faces with two equivalent K(1)O12 cuboctahedra, faces with two equivalent Na(1)O12 cuboctahedra, faces with two equivalent Na(2)O12 cuboctahedra, and faces with two equivalent Na(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the third V site, V(3) is bonded to one O(10), one O(9), and four equivalent O(4) atoms to form VO6 octahedra that share corners with two equivalent V(2)O6 octahedra, corners with four equivalent V(1)O6 octahedra, faces with two equivalent K(1)O12 cuboctahedra, faces with two equivalent Na(1)O12 cuboctahedra, faces with two equivalent Na(2)O12 cuboctahedra, and faces with two equivalent Na(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-6°. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(5), one O(6), and four equivalent O(1) atoms to form MoO6 octahedra that share corners with two equivalent Mo(2)O6 octahedra, corners with four equivalent Mo(3)O6 octahedra, faces with two equivalent K(1)O12 cuboctahedra, faces with two equivalent Na(1)O12 cuboctahedra, faces with two equivalent Na(2)O12 cuboctahedra, and faces with two equivalent Na(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Mo site, Mo(2) is bonded to one O(5), one O(6), and four equivalent O(2) atoms to form MoO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with four equivalent V(1)O6 octahedra, faces with two equivalent K(1)O12 cuboctahedra, faces with two equivalent Na(1)O12 cuboctahedra, faces with two equivalent Na(2)O12 cuboctahedra, and faces with two equivalent Na(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third Mo site, Mo(3) is bonded to one O(7), one O(8), two equivalent O(1), and two equivalent O(3) atoms to form MoO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent Mo(1)O6 octahedra, faces with two equivalent K(1)O12 cuboctahedra, faces with two equivalent Na(1)O12 cuboctahedra, faces with two equivalent Na(2)O12 cuboctahedra, and faces with two equivalent Na(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-5°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one K(1), one Na(1), one Na(2), one Na(3), one Mo(1), and one Mo(3) atom. In the second O site, O(2) is bonded to one K(1), one Na(1), one Na(2), one Na(3), one V(1), and one Mo(2) atom to form distorted OKNa3VMo octahedra that share corners with two equivalent O(9)K2Na2V2 octahedra, corners with two equivalent O(7)K2Na2VMo octahedra, corners with two equivalent O(2)KNa3VMo octahedra, corners with two equivalent O(10)Na4V2 octahedra, edges with two equivalent O(4)KNa3V2 octahedra,  a faceface with one O(7)K2Na2VMo octahedra, faces with two equivalent O(4)KNa3V2 octahedra, and faces with two equivalent O(2)KNa3VMo octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the third O site, O(3) is bonded in a distorted linear geometry to one K(1), one Na(1), one Na(2), one Na(3), one V(2), and one Mo(3) atom. In the fourth O site, O(4) is bonded to one K(1), one Na(1), one Na(2), one Na(3), one V(1), and one V(3) atom to form distorted OKNa3V2 octahedra that share corners with two equivalent O(7)K2Na2VMo octahedra, corners with two equivalent O(4)KNa3V2 octahedra, edges with two equivalent O(2)KNa3VMo octahedra,  a faceface with one O(9)K2Na2V2 octahedra,  a faceface with one O(7)K2Na2VMo octahedra,  a faceface with one O(10)Na4V2 octahedra, faces with two equivalent O(4)KNa3V2 octahedra, and faces with two equivalent O(2)KNa3VMo octahedra. The corner-sharing octahedral tilt angles range from 2-56°. In the fifth O site, O(5) is bonded in a distorted linear geometry to two equivalent K(1), two equivalent Na(1), one Mo(1), and one Mo(2) atom. In the sixth O site, O(6) is bonded in a distorted linear geometry to two equivalent Na(2), two equivalent Na(3), one Mo(1), and one Mo(2) atom. In the seventh O site, O(7) is bonded to two equivalent K(1), two equivalent Na(1), one V(1), and one Mo(3) atom to form distorted OK2Na2VMo octahedra that share corners with four equivalent O(7)K2Na2VMo octahedra, corners with four equivalent O(4)KNa3V2 octahedra, corners with four equivalent O(2)KNa3VMo octahedra, edges with two equivalent O(9)K2Na2V2 octahedra, faces with two equivalent O(4)KNa3V2 octahedra, and faces with two equivalent O(2)KNa3VMo octahedra. The corner-sharing octahedral tilt angles range from 5-60°. In the eighth O site, O(8) is bonded in a distorted linear geometry to two equivalent Na(2), two equivalent Na(3), one V(1), and one Mo(3) atom. In the ninth O site, O(9) is bonded to two equivalent K(1), two equivalent Na(1), one V(2), and one V(3) atom to form distorted OK2Na2V2 octahedra that share corners with two equivalent O(10)Na4V2 octahedra, corners with eight equivalent O(2)KNa3VMo octahedra, edges with four equivalent O(7)K2Na2VMo octahedra, and faces with four equivalent O(4)KNa3V2 octahedra. The corner-sharing octahedral tilt angles range from 0-59°. In the tenth O site, O(10) is bonded to two equivalent Na(2), two equivalent Na(3), one V(2), and one V(3) atom to form distorted ONa4V2 octahedra that share corners with two equivalent O(9)K2Na2V2 octahedra, corners with eight equivalent O(2)KNa3VMo octahedra, and faces with four equivalent O(4)KNa3V2 octahedra. The corner-sharing octahedral tilt angles range from 0-52°.
KNa3V2(MoO6)2 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmm2 space group. K(1) is bonded to one O(5), one O(9), two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(7) atoms to form KO12 cuboctahedra that share corners with four equivalent K(1)O12 cuboctahedra, corners with eight equivalent Na(2)O12 cuboctahedra, faces with two equivalent Na(3)O12 cuboctahedra, faces with four equivalent Na(1)O12 cuboctahedra,  a faceface with one V(2)O6 octahedra,  a faceface with one V(3)O6 octahedra,  a faceface with one Mo(1)O6 octahedra,  a faceface with one Mo(2)O6 octahedra, faces with two equivalent V(1)O6 octahedra, and faces with two equivalent Mo(3)O6 octahedra. The K(1)-O(5) bond length is 2.80 Å. The K(1)-O(9) bond length is 2.71 Å. Both K(1)-O(1) bond lengths are 2.84 Å. Both K(1)-O(2) bond lengths are 2.78 Å. Both K(1)-O(3) bond lengths are 2.79 Å. Both K(1)-O(4) bond lengths are 2.76 Å. Both K(1)-O(7) bond lengths are 2.76 Å. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(5), one O(9), two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(7) atoms to form distorted NaO12 cuboctahedra that share corners with four equivalent Na(1)O12 cuboctahedra, corners with eight equivalent Na(3)O12 cuboctahedra, faces with two equivalent Na(2)O12 cuboctahedra, faces with four equivalent K(1)O12 cuboctahedra,  a faceface with one V(2)O6 octahedra,  a faceface with one V(3)O6 octahedra,  a faceface with one Mo(1)O6 octahedra,  a faceface with one Mo(2)O6 octahedra, faces with two equivalent V(1)O6 octahedra, and faces with two equivalent Mo(3)O6 octahedra. The Na(1)-O(5) bond length is 2.90 Å. The Na(1)-O(9) bond length is 2.62 Å. Both Na(1)-O(1) bond lengths are 2.95 Å. Both Na(1)-O(2) bond lengths are 2.76 Å. Both Na(1)-O(3) bond lengths are 2.80 Å. Both Na(1)-O(4) bond lengths are 2.62 Å. Both Na(1)-O(7) bond lengths are 2.76 Å. In the second Na site, Na(2) is bonded to one O(10), one O(6), two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(8) atoms to form distorted NaO12 cuboctahedra that share corners with four equivalent Na(2)O12 cuboctahedra, corners with eight equivalent K(1)O12 cuboctahedra, faces with two equivalent Na(1)O12 cuboctahedra, faces with four equivalent Na(3)O12 cuboctahedra,  a faceface with one V(2)O6 octahedra,  a faceface with one V(3)O6 octahedra,  a faceface with one Mo(1)O6 octahedra,  a faceface with one Mo(2)O6 octahedra, faces with two equivalent V(1)O6 octahedra, and faces with two equivalent Mo(3)O6 octahedra. The Na(2)-O(10) bond length is 2.63 Å. The Na(2)-O(6) bond length is 2.90 Å. Both Na(2)-O(1) bond lengths are 2.93 Å. Both Na(2)-O(2) bond lengths are 2.71 Å. Both Na(2)-O(3) bond lengths are 2.80 Å. Both Na(2)-O(4) bond lengths are 2.54 Å. Both Na(2)-O(8) bond lengths are 2.77 Å. In the third Na site, Na(3) is bonded to one O(10), one O(6), two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(8) atoms to form distorted NaO12 cuboctahedra that share corners with four equivalent Na(3)O12 cuboctahedra, corners with eight equivalent Na(1)O12 cuboctahedra, faces with two equivalent K(1)O12 cuboctahedra, faces with four equivalent Na(2)O12 cuboctahedra,  a faceface with one V(2)O6 octahedra,  a faceface with one V(3)O6 octahedra,  a faceface with one Mo(1)O6 octahedra,  a faceface with one Mo(2)O6 octahedra, faces with two equivalent V(1)O6 octahedra, and faces with two equivalent Mo(3)O6 octahedra. The Na(3)-O(10) bond length is 2.62 Å. The Na(3)-O(6) bond length is 2.90 Å. Both Na(3)-O(1) bond lengths are 2.93 Å. Both Na(3)-O(2) bond lengths are 2.72 Å. Both Na(3)-O(3) bond lengths are 2.82 Å. Both Na(3)-O(4) bond lengths are 2.57 Å. Both Na(3)-O(8) bond lengths are 2.77 Å. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(7), one O(8), two equivalent O(2), and two equivalent O(4) atoms to form VO6 octahedra that share corners with two equivalent V(3)O6 octahedra, corners with two equivalent Mo(2)O6 octahedra, corners with two equivalent Mo(3)O6 octahedra, faces with two equivalent K(1)O12 cuboctahedra, faces with two equivalent Na(1)O12 cuboctahedra, faces with two equivalent Na(2)O12 cuboctahedra, and faces with two equivalent Na(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-6°. The V(1)-O(7) bond length is 2.03 Å. The V(1)-O(8) bond length is 2.01 Å. Both V(1)-O(2) bond lengths are 1.99 Å. Both V(1)-O(4) bond lengths are 1.87 Å. In the second V site, V(2) is bonded to one O(10), one O(9), and four equivalent O(3) atoms to form distorted VO6 octahedra that share corners with two equivalent V(3)O6 octahedra, corners with four equivalent Mo(3)O6 octahedra, faces with two equivalent K(1)O12 cuboctahedra, faces with two equivalent Na(1)O12 cuboctahedra, faces with two equivalent Na(2)O12 cuboctahedra, and faces with two equivalent Na(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-5°. The V(2)-O(10) bond length is 1.74 Å. The V(2)-O(9) bond length is 2.24 Å. All V(2)-O(3) bond lengths are 1.97 Å. In the third V site, V(3) is bonded to one O(10), one O(9), and four equivalent O(4) atoms to form VO6 octahedra that share corners with two equivalent V(2)O6 octahedra, corners with four equivalent V(1)O6 octahedra, faces with two equivalent K(1)O12 cuboctahedra, faces with two equivalent Na(1)O12 cuboctahedra, faces with two equivalent Na(2)O12 cuboctahedra, and faces with two equivalent Na(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-6°. The V(3)-O(10) bond length is 2.12 Å. The V(3)-O(9) bond length is 1.74 Å. All V(3)-O(4) bond lengths are 2.03 Å. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(5), one O(6), and four equivalent O(1) atoms to form MoO6 octahedra that share corners with two equivalent Mo(2)O6 octahedra, corners with four equivalent Mo(3)O6 octahedra, faces with two equivalent K(1)O12 cuboctahedra, faces with two equivalent Na(1)O12 cuboctahedra, faces with two equivalent Na(2)O12 cuboctahedra, and faces with two equivalent Na(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. The Mo(1)-O(5) bond length is 1.93 Å. The Mo(1)-O(6) bond length is 1.92 Å. All Mo(1)-O(1) bond lengths are 1.92 Å. In the second Mo site, Mo(2) is bonded to one O(5), one O(6), and four equivalent O(2) atoms to form MoO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with four equivalent V(1)O6 octahedra, faces with two equivalent K(1)O12 cuboctahedra, faces with two equivalent Na(1)O12 cuboctahedra, faces with two equivalent Na(2)O12 cuboctahedra, and faces with two equivalent Na(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. The Mo(2)-O(5) bond length is 2.02 Å. The Mo(2)-O(6) bond length is 1.98 Å. All Mo(2)-O(2) bond lengths are 1.90 Å. In the third Mo site, Mo(3) is bonded to one O(7), one O(8), two equivalent O(1), and two equivalent O(3) atoms to form MoO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent Mo(1)O6 octahedra, faces with two equivalent K(1)O12 cuboctahedra, faces with two equivalent Na(1)O12 cuboctahedra, faces with two equivalent Na(2)O12 cuboctahedra, and faces with two equivalent Na(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-5°. The Mo(3)-O(7) bond length is 1.92 Å. The Mo(3)-O(8) bond length is 1.89 Å. Both Mo(3)-O(1) bond lengths are 1.98 Å. Both Mo(3)-O(3) bond lengths are 1.93 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one K(1), one Na(1), one Na(2), one Na(3), one Mo(1), and one Mo(3) atom. In the second O site, O(2) is bonded to one K(1), one Na(1), one Na(2), one Na(3), one V(1), and one Mo(2) atom to form distorted OKNa3VMo octahedra that share corners with two equivalent O(9)K2Na2V2 octahedra, corners with two equivalent O(7)K2Na2VMo octahedra, corners with two equivalent O(2)KNa3VMo octahedra, corners with two equivalent O(10)Na4V2 octahedra, edges with two equivalent O(4)KNa3V2 octahedra,  a faceface with one O(7)K2Na2VMo octahedra, faces with two equivalent O(4)KNa3V2 octahedra, and faces with two equivalent O(2)KNa3VMo octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the third O site, O(3) is bonded in a distorted linear geometry to one K(1), one Na(1), one Na(2), one Na(3), one V(2), and one Mo(3) atom. In the fourth O site, O(4) is bonded to one K(1), one Na(1), one Na(2), one Na(3), one V(1), and one V(3) atom to form distorted OKNa3V2 octahedra that share corners with two equivalent O(7)K2Na2VMo octahedra, corners with two equivalent O(4)KNa3V2 octahedra, edges with two equivalent O(2)KNa3VMo octahedra,  a faceface with one O(9)K2Na2V2 octahedra,  a faceface with one O(7)K2Na2VMo octahedra,  a faceface with one O(10)Na4V2 octahedra, faces with two equivalent O(4)KNa3V2 octahedra, and faces with two equivalent O(2)KNa3VMo octahedra. The corner-sharing octahedral tilt angles range from 2-56°. In the fifth O site, O(5) is bonded in a distorted linear geometry to two equivalent K(1), two equivalent Na(1), one Mo(1), and one Mo(2) atom. In the sixth O site, O(6) is bonded in a distorted linear geometry to two equivalent Na(2), two equivalent Na(3), one Mo(1), and one Mo(2) atom. In the seventh O site, O(7) is bonded to two equivalent K(1), two equivalent Na(1), one V(1), and one Mo(3) atom to form distorted OK2Na2VMo octahedra that share corners with four equivalent O(7)K2Na2VMo octahedra, corners with four equivalent O(4)KNa3V2 octahedra, corners with four equivalent O(2)KNa3VMo octahedra, edges with two equivalent O(9)K2Na2V2 octahedra, faces with two equivalent O(4)KNa3V2 octahedra, and faces with two equivalent O(2)KNa3VMo octahedra. The corner-sharing octahedral tilt angles range from 5-60°. In the eighth O site, O(8) is bonded in a distorted linear geometry to two equivalent Na(2), two equivalent Na(3), one V(1), and one Mo(3) atom. In the ninth O site, O(9) is bonded to two equivalent K(1), two equivalent Na(1), one V(2), and one V(3) atom to form distorted OK2Na2V2 octahedra that share corners with two equivalent O(10)Na4V2 octahedra, corners with eight equivalent O(2)KNa3VMo octahedra, edges with four equivalent O(7)K2Na2VMo octahedra, and faces with four equivalent O(4)KNa3V2 octahedra. The corner-sharing octahedral tilt angles range from 0-59°. In the tenth O site, O(10) is bonded to two equivalent Na(2), two equivalent Na(3), one V(2), and one V(3) atom to form distorted ONa4V2 octahedra that share corners with two equivalent O(9)K2Na2V2 octahedra, corners with eight equivalent O(2)KNa3VMo octahedra, and faces with four equivalent O(4)KNa3V2 octahedra. The corner-sharing octahedral tilt angles range from 0-52°.