CrTlO4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(1), one O(3), and two equivalent O(5) atoms to form CrO4 tetrahedra that share corners with three equivalent Tl(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-53°. In the second Cr site, Cr(2) is bonded to one O(4), one O(6), and two equivalent O(2) atoms to form CrO4 tetrahedra that share corners with three equivalent Tl(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-37°. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to one O(3), one O(6), two equivalent O(2), and two equivalent O(5) atoms to form TlO6 octahedra that share corners with three equivalent Cr(1)O4 tetrahedra and corners with three equivalent Cr(2)O4 tetrahedra. In the second Tl site, Tl(2) is bonded in a single-bond geometry to one O(4) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Cr(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Cr(2) and one Tl(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Cr(1) and one Tl(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Cr(2) and one Tl(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Cr(1) and one Tl(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Cr(2) and one Tl(1) atom.
CrTlO4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(1), one O(3), and two equivalent O(5) atoms to form CrO4 tetrahedra that share corners with three equivalent Tl(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-53°. The Cr(1)-O(1) bond length is 1.61 Å. The Cr(1)-O(3) bond length is 1.67 Å. Both Cr(1)-O(5) bond lengths are 1.71 Å. In the second Cr site, Cr(2) is bonded to one O(4), one O(6), and two equivalent O(2) atoms to form CrO4 tetrahedra that share corners with three equivalent Tl(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-37°. The Cr(2)-O(4) bond length is 1.61 Å. The Cr(2)-O(6) bond length is 1.69 Å. Both Cr(2)-O(2) bond lengths are 1.69 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to one O(3), one O(6), two equivalent O(2), and two equivalent O(5) atoms to form TlO6 octahedra that share corners with three equivalent Cr(1)O4 tetrahedra and corners with three equivalent Cr(2)O4 tetrahedra. The Tl(1)-O(3) bond length is 2.27 Å. The Tl(1)-O(6) bond length is 2.29 Å. Both Tl(1)-O(2) bond lengths are 2.27 Å. Both Tl(1)-O(5) bond lengths are 2.29 Å. In the second Tl site, Tl(2) is bonded in a single-bond geometry to one O(4) atom. The Tl(2)-O(4) bond length is 2.71 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Cr(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Cr(2) and one Tl(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Cr(1) and one Tl(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Cr(2) and one Tl(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Cr(1) and one Tl(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Cr(2) and one Tl(1) atom.