Mn2SnTe4 is Ilmenite-like structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent Te(1), two equivalent Te(2), and two equivalent Te(3) atoms to form MnTe6 octahedra that share corners with four equivalent Mn(2)Te6 octahedra, corners with two equivalent Sn(1)Te4 trigonal pyramids, edges with two equivalent Mn(1)Te6 octahedra, edges with two equivalent Mn(2)Te6 octahedra, and edges with two equivalent Sn(1)Te4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 45-47°. In the second Mn site, Mn(2) is bonded to one Te(2), one Te(3), and four equivalent Te(1) atoms to form MnTe6 octahedra that share corners with four equivalent Mn(1)Te6 octahedra, corners with four equivalent Mn(2)Te6 octahedra, corners with four equivalent Sn(1)Te4 trigonal pyramids, edges with two equivalent Mn(1)Te6 octahedra, and  an edgeedge with one Sn(1)Te4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 45-47°. Sn(1) is bonded to one Te(2), one Te(3), and two equivalent Te(1) atoms to form distorted SnTe4 trigonal pyramids that share corners with two equivalent Mn(1)Te6 octahedra, corners with four equivalent Mn(2)Te6 octahedra,  an edgeedge with one Mn(2)Te6 octahedra, and edges with two equivalent Mn(1)Te6 octahedra. The corner-sharing octahedral tilt angles range from 62-77°. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded in a rectangular see-saw-like geometry to one Mn(1), two equivalent Mn(2), and one Sn(1) atom. In the second Te site, Te(2) is bonded to one Mn(2), two equivalent Mn(1), and one Sn(1) atom to form distorted corner-sharing TeMn3Sn tetrahedra. In the third Te site, Te(3) is bonded in a rectangular see-saw-like geometry to one Mn(2), two equivalent Mn(1), and one Sn(1) atom.
Mn2SnTe4 is Ilmenite-like structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent Te(1), two equivalent Te(2), and two equivalent Te(3) atoms to form MnTe6 octahedra that share corners with four equivalent Mn(2)Te6 octahedra, corners with two equivalent Sn(1)Te4 trigonal pyramids, edges with two equivalent Mn(1)Te6 octahedra, edges with two equivalent Mn(2)Te6 octahedra, and edges with two equivalent Sn(1)Te4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 45-47°. Both Mn(1)-Te(1) bond lengths are 2.89 Å. Both Mn(1)-Te(2) bond lengths are 2.68 Å. Both Mn(1)-Te(3) bond lengths are 2.92 Å. In the second Mn site, Mn(2) is bonded to one Te(2), one Te(3), and four equivalent Te(1) atoms to form MnTe6 octahedra that share corners with four equivalent Mn(1)Te6 octahedra, corners with four equivalent Mn(2)Te6 octahedra, corners with four equivalent Sn(1)Te4 trigonal pyramids, edges with two equivalent Mn(1)Te6 octahedra, and  an edgeedge with one Sn(1)Te4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 45-47°. The Mn(2)-Te(2) bond length is 2.73 Å. The Mn(2)-Te(3) bond length is 2.79 Å. There are two shorter (2.96 Å) and two longer (3.01 Å) Mn(2)-Te(1) bond lengths. Sn(1) is bonded to one Te(2), one Te(3), and two equivalent Te(1) atoms to form distorted SnTe4 trigonal pyramids that share corners with two equivalent Mn(1)Te6 octahedra, corners with four equivalent Mn(2)Te6 octahedra,  an edgeedge with one Mn(2)Te6 octahedra, and edges with two equivalent Mn(1)Te6 octahedra. The corner-sharing octahedral tilt angles range from 62-77°. The Sn(1)-Te(2) bond length is 3.04 Å. The Sn(1)-Te(3) bond length is 2.90 Å. Both Sn(1)-Te(1) bond lengths are 2.90 Å. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded in a rectangular see-saw-like geometry to one Mn(1), two equivalent Mn(2), and one Sn(1) atom. In the second Te site, Te(2) is bonded to one Mn(2), two equivalent Mn(1), and one Sn(1) atom to form distorted corner-sharing TeMn3Sn tetrahedra. In the third Te site, Te(3) is bonded in a rectangular see-saw-like geometry to one Mn(2), two equivalent Mn(1), and one Sn(1) atom.