FeTl(MoO4)2 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(3), one O(5), and two equivalent O(4) atoms to form MoO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-33°. In the second Mo site, Mo(2) is bonded to one O(1), one O(6), and two equivalent O(2) atoms to form MoO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-36°. Fe(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with three equivalent Mo(1)O4 tetrahedra and corners with three equivalent Mo(2)O4 tetrahedra. Tl(1) is bonded in a single-bond geometry to one O(5) atom. There are six inequivalent O sites. In the first O site, O(6) is bonded in a single-bond geometry to one Mo(2) atom. In the second O site, O(1) is bonded in a bent 150 degrees geometry to one Mo(2) and one Fe(1) atom. In the third O site, O(2) is bonded in a bent 150 degrees geometry to one Mo(2) and one Fe(1) atom. In the fourth O site, O(3) is bonded in a bent 150 degrees geometry to one Mo(1) and one Fe(1) atom. In the fifth O site, O(4) is bonded in a bent 150 degrees geometry to one Mo(1) and one Fe(1) atom. In the sixth O site, O(5) is bonded in a distorted single-bond geometry to one Mo(1) and one Tl(1) atom.
FeTl(MoO4)2 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(3), one O(5), and two equivalent O(4) atoms to form MoO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-33°. The Mo(1)-O(3) bond length is 1.85 Å. The Mo(1)-O(5) bond length is 1.76 Å. Both Mo(1)-O(4) bond lengths are 1.80 Å. In the second Mo site, Mo(2) is bonded to one O(1), one O(6), and two equivalent O(2) atoms to form MoO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-36°. The Mo(2)-O(1) bond length is 1.78 Å. The Mo(2)-O(6) bond length is 1.75 Å. Both Mo(2)-O(2) bond lengths are 1.84 Å. Fe(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with three equivalent Mo(1)O4 tetrahedra and corners with three equivalent Mo(2)O4 tetrahedra. The Fe(1)-O(1) bond length is 2.03 Å. The Fe(1)-O(3) bond length is 1.99 Å. Both Fe(1)-O(2) bond lengths are 2.03 Å. Both Fe(1)-O(4) bond lengths are 2.04 Å. Tl(1) is bonded in a single-bond geometry to one O(5) atom. The Tl(1)-O(5) bond length is 2.71 Å. There are six inequivalent O sites. In the first O site, O(6) is bonded in a single-bond geometry to one Mo(2) atom. In the second O site, O(1) is bonded in a bent 150 degrees geometry to one Mo(2) and one Fe(1) atom. In the third O site, O(2) is bonded in a bent 150 degrees geometry to one Mo(2) and one Fe(1) atom. In the fourth O site, O(3) is bonded in a bent 150 degrees geometry to one Mo(1) and one Fe(1) atom. In the fifth O site, O(4) is bonded in a bent 150 degrees geometry to one Mo(1) and one Fe(1) atom. In the sixth O site, O(5) is bonded in a distorted single-bond geometry to one Mo(1) and one Tl(1) atom.