Sr2MoO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. Sr(1) is bonded in a 9-coordinate geometry to four equivalent O(1) and five equivalent O(2) atoms. Mo(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(2) is bonded to five equivalent Sr(1) and one Mo(1) atom to form OSr5Mo octahedra that share corners with five equivalent O(2)Sr5Mo octahedra, corners with twelve equivalent O(1)Sr4Mo2 octahedra, edges with eight equivalent O(2)Sr5Mo octahedra, and faces with four equivalent O(1)Sr4Mo2 octahedra. The corner-sharing octahedral tilt angles range from 0-57°. In the second O site, O(1) is bonded to four equivalent Sr(1) and two equivalent Mo(1) atoms to form distorted OSr4Mo2 octahedra that share corners with two equivalent O(1)Sr4Mo2 octahedra, corners with twelve equivalent O(2)Sr5Mo octahedra, edges with two equivalent O(1)Sr4Mo2 octahedra, faces with four equivalent O(1)Sr4Mo2 octahedra, and faces with four equivalent O(2)Sr5Mo octahedra. The corner-sharing octahedral tilt angles range from 0-57°.
Sr2MoO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. Sr(1) is bonded in a 9-coordinate geometry to four equivalent O(1) and five equivalent O(2) atoms. All Sr(1)-O(1) bond lengths are 2.74 Å. There is one shorter (2.44 Å) and four longer (2.76 Å) Sr(1)-O(2) bond lengths. Mo(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedra are not tilted. Both Mo(1)-O(2) bond lengths are 2.12 Å. All Mo(1)-O(1) bond lengths are 1.95 Å. There are two inequivalent O sites. In the first O site, O(2) is bonded to five equivalent Sr(1) and one Mo(1) atom to form OSr5Mo octahedra that share corners with five equivalent O(2)Sr5Mo octahedra, corners with twelve equivalent O(1)Sr4Mo2 octahedra, edges with eight equivalent O(2)Sr5Mo octahedra, and faces with four equivalent O(1)Sr4Mo2 octahedra. The corner-sharing octahedral tilt angles range from 0-57°. In the second O site, O(1) is bonded to four equivalent Sr(1) and two equivalent Mo(1) atoms to form distorted OSr4Mo2 octahedra that share corners with two equivalent O(1)Sr4Mo2 octahedra, corners with twelve equivalent O(2)Sr5Mo octahedra, edges with two equivalent O(1)Sr4Mo2 octahedra, faces with four equivalent O(1)Sr4Mo2 octahedra, and faces with four equivalent O(2)Sr5Mo octahedra. The corner-sharing octahedral tilt angles range from 0-57°.