Mg2Ti3CrS8 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form MgS4 tetrahedra that share corners with three equivalent Ti(1)S6 octahedra, corners with three equivalent Cr(1)S6 octahedra, and corners with six equivalent Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 57-59°. In the second Mg site, Mg(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form MgS4 tetrahedra that share corners with three equivalent Ti(1)S6 octahedra, corners with three equivalent Cr(1)S6 octahedra, and corners with six equivalent Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 57-59°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two S(3,3) and four S(2,2) atoms to form TiS6 octahedra that share corners with six Mg(1,1)S4 tetrahedra; edges with two equivalent Cr(1)S6 octahedra; and edges with four equivalent Ti(2)S6 octahedra. In the second Ti site, Ti(2) is bonded to two S(1,1); two S(2,2); and two S(3,3) atoms to form TiS6 octahedra that share corners with six Mg(1,1)S4 tetrahedra; edges with two equivalent Ti(1)S6 octahedra; edges with two equivalent Ti(2)S6 octahedra; and edges with two equivalent Cr(1)S6 octahedra. Cr(1) is bonded to two S(1,1) and four S(2,2) atoms to form CrS6 octahedra that share corners with six Mg(1,1)S4 tetrahedra; edges with two equivalent Ti(1)S6 octahedra; and edges with four equivalent Ti(2)S6 octahedra. There are six inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), two equivalent Ti(2), and one Cr(1) atom to form a mixture of distorted edge and corner-sharing SMgTi2Cr trigonal pyramids. In the second S site, S(2) is bonded to one Mg(1), one Ti(1), one Ti(2), and one Cr(1) atom to form a mixture of distorted edge and corner-sharing SMgTi2Cr trigonal pyramids. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Ti(1), and two equivalent Ti(2) atoms. In the fourth S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Ti(1), and two equivalent Ti(2) atoms. In the fifth S site, S(2) is bonded to one Mg(1), one Ti(1), one Ti(2), and one Cr(1) atom to form a mixture of distorted edge and corner-sharing SMgTi2Cr trigonal pyramids. In the sixth S site, S(1) is bonded to one Mg(1), two equivalent Ti(2), and one Cr(1) atom to form a mixture of distorted edge and corner-sharing SMgTi2Cr trigonal pyramids.
Mg2Ti3CrS8 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form MgS4 tetrahedra that share corners with three equivalent Ti(1)S6 octahedra, corners with three equivalent Cr(1)S6 octahedra, and corners with six equivalent Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 57-59°. The Mg(1)-S(1) bond length is 2.43 Å. The Mg(1)-S(3) bond length is 2.43 Å. Both Mg(1)-S(2) bond lengths are 2.43 Å. In the second Mg site, Mg(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form MgS4 tetrahedra that share corners with three equivalent Ti(1)S6 octahedra, corners with three equivalent Cr(1)S6 octahedra, and corners with six equivalent Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 57-59°. The Mg(1)-S(1) bond length is 2.43 Å. The Mg(1)-S(3) bond length is 2.43 Å. Both Mg(1)-S(2) bond lengths are 2.43 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two S(3,3) and four S(2,2) atoms to form TiS6 octahedra that share corners with six Mg(1,1)S4 tetrahedra; edges with two equivalent Cr(1)S6 octahedra; and edges with four equivalent Ti(2)S6 octahedra. Both Ti(1)-S(3,3) bond lengths are 2.49 Å. All Ti(1)-S(2,2) bond lengths are 2.49 Å. In the second Ti site, Ti(2) is bonded to two S(1,1); two S(2,2); and two S(3,3) atoms to form TiS6 octahedra that share corners with six Mg(1,1)S4 tetrahedra; edges with two equivalent Ti(1)S6 octahedra; edges with two equivalent Ti(2)S6 octahedra; and edges with two equivalent Cr(1)S6 octahedra. Both Ti(2)-S(1,1) bond lengths are 2.49 Å. Both Ti(2)-S(2,2) bond lengths are 2.48 Å. There is one shorter (2.49 Å) and one longer (2.50 Å) Ti(2)-S(3,3) bond length. Cr(1) is bonded to two S(1,1) and four S(2,2) atoms to form CrS6 octahedra that share corners with six Mg(1,1)S4 tetrahedra; edges with two equivalent Ti(1)S6 octahedra; and edges with four equivalent Ti(2)S6 octahedra. There is one shorter (2.45 Å) and one longer (2.46 Å) Cr(1)-S(1,1) bond length. All Cr(1)-S(2,2) bond lengths are 2.46 Å. There are six inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), two equivalent Ti(2), and one Cr(1) atom to form a mixture of distorted edge and corner-sharing SMgTi2Cr trigonal pyramids. In the second S site, S(2) is bonded to one Mg(1), one Ti(1), one Ti(2), and one Cr(1) atom to form a mixture of distorted edge and corner-sharing SMgTi2Cr trigonal pyramids. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Ti(1), and two equivalent Ti(2) atoms. In the fourth S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Ti(1), and two equivalent Ti(2) atoms. In the fifth S site, S(2) is bonded to one Mg(1), one Ti(1), one Ti(2), and one Cr(1) atom to form a mixture of distorted edge and corner-sharing SMgTi2Cr trigonal pyramids. In the sixth S site, S(1) is bonded to one Mg(1), two equivalent Ti(2), and one Cr(1) atom to form a mixture of distorted edge and corner-sharing SMgTi2Cr trigonal pyramids.