KNa(MoO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. K(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form KO12 cuboctahedra that share corners with four equivalent K(1)O12 cuboctahedra, corners with eight equivalent Na(1)O12 cuboctahedra, faces with two equivalent Na(1)O12 cuboctahedra, faces with four equivalent K(1)O12 cuboctahedra, and faces with eight equivalent Mo(1)O6 octahedra. Na(1) is bonded to four equivalent O(3) and eight equivalent O(1) atoms to form NaO12 cuboctahedra that share corners with four equivalent Na(1)O12 cuboctahedra, corners with eight equivalent K(1)O12 cuboctahedra, faces with two equivalent K(1)O12 cuboctahedra, faces with four equivalent Na(1)O12 cuboctahedra, and faces with eight equivalent Mo(1)O6 octahedra. Mo(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form MoO6 octahedra that share corners with six equivalent Mo(1)O6 octahedra, faces with four equivalent K(1)O12 cuboctahedra, and faces with four equivalent Na(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent K(1), two equivalent Na(1), and two equivalent Mo(1) atoms to form distorted OK2Na2Mo2 octahedra that share corners with four equivalent O(2)K4Mo2 octahedra, corners with four equivalent O(3)Na4Mo2 octahedra, corners with fourteen equivalent O(1)K2Na2Mo2 octahedra, edges with four equivalent O(1)K2Na2Mo2 octahedra, faces with two equivalent O(2)K4Mo2 octahedra, faces with two equivalent O(3)Na4Mo2 octahedra, and faces with four equivalent O(1)K2Na2Mo2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second O site, O(2) is bonded to four equivalent K(1) and two equivalent Mo(1) atoms to form distorted OK4Mo2 octahedra that share corners with two equivalent O(3)Na4Mo2 octahedra, corners with four equivalent O(2)K4Mo2 octahedra, corners with sixteen equivalent O(1)K2Na2Mo2 octahedra, edges with four equivalent O(2)K4Mo2 octahedra, and faces with eight equivalent O(1)K2Na2Mo2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the third O site, O(3) is bonded to four equivalent Na(1) and two equivalent Mo(1) atoms to form distorted ONa4Mo2 octahedra that share corners with two equivalent O(2)K4Mo2 octahedra, corners with four equivalent O(3)Na4Mo2 octahedra, corners with sixteen equivalent O(1)K2Na2Mo2 octahedra, edges with four equivalent O(3)Na4Mo2 octahedra, and faces with eight equivalent O(1)K2Na2Mo2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°.
KNa(MoO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. K(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form KO12 cuboctahedra that share corners with four equivalent K(1)O12 cuboctahedra, corners with eight equivalent Na(1)O12 cuboctahedra, faces with two equivalent Na(1)O12 cuboctahedra, faces with four equivalent K(1)O12 cuboctahedra, and faces with eight equivalent Mo(1)O6 octahedra. All K(1)-O(2) bond lengths are 2.82 Å. All K(1)-O(1) bond lengths are 2.83 Å. Na(1) is bonded to four equivalent O(3) and eight equivalent O(1) atoms to form NaO12 cuboctahedra that share corners with four equivalent Na(1)O12 cuboctahedra, corners with eight equivalent K(1)O12 cuboctahedra, faces with two equivalent K(1)O12 cuboctahedra, faces with four equivalent Na(1)O12 cuboctahedra, and faces with eight equivalent Mo(1)O6 octahedra. All Na(1)-O(3) bond lengths are 2.82 Å. All Na(1)-O(1) bond lengths are 2.79 Å. Mo(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form MoO6 octahedra that share corners with six equivalent Mo(1)O6 octahedra, faces with four equivalent K(1)O12 cuboctahedra, and faces with four equivalent Na(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. The Mo(1)-O(2) bond length is 1.99 Å. The Mo(1)-O(3) bond length is 1.96 Å. All Mo(1)-O(1) bond lengths are 1.99 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent K(1), two equivalent Na(1), and two equivalent Mo(1) atoms to form distorted OK2Na2Mo2 octahedra that share corners with four equivalent O(2)K4Mo2 octahedra, corners with four equivalent O(3)Na4Mo2 octahedra, corners with fourteen equivalent O(1)K2Na2Mo2 octahedra, edges with four equivalent O(1)K2Na2Mo2 octahedra, faces with two equivalent O(2)K4Mo2 octahedra, faces with two equivalent O(3)Na4Mo2 octahedra, and faces with four equivalent O(1)K2Na2Mo2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second O site, O(2) is bonded to four equivalent K(1) and two equivalent Mo(1) atoms to form distorted OK4Mo2 octahedra that share corners with two equivalent O(3)Na4Mo2 octahedra, corners with four equivalent O(2)K4Mo2 octahedra, corners with sixteen equivalent O(1)K2Na2Mo2 octahedra, edges with four equivalent O(2)K4Mo2 octahedra, and faces with eight equivalent O(1)K2Na2Mo2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the third O site, O(3) is bonded to four equivalent Na(1) and two equivalent Mo(1) atoms to form distorted ONa4Mo2 octahedra that share corners with two equivalent O(2)K4Mo2 octahedra, corners with four equivalent O(3)Na4Mo2 octahedra, corners with sixteen equivalent O(1)K2Na2Mo2 octahedra, edges with four equivalent O(3)Na4Mo2 octahedra, and faces with eight equivalent O(1)K2Na2Mo2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°.