Materials Data on Mn(GaTe2)2 by Materials Project
MnGa2Te4 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mn2+ is bonded to six Te2- atoms to form MnTe6 octahedra that share corners with four equivalent MnTe6 octahedra, corners with five GaTe4 tetrahedra, edges with two equivalent MnTe6 octahedra, and edges with two equivalent GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Mn–Te bond distances ranging from 2.88–2.96 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with three equivalent MnTe6 octahedra, corners with three GaTe4 tetrahedra, and edges with two equivalent MnTe6 octahedra. The corner-sharing octahedra tilt angles range from 60–72°. There are a spread of Ga–Te bond distances ranging from 2.65–2.69 Å. In the second Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with two equivalent MnTe6 octahedra, corners with three GaTe4 tetrahedra, and edges with two equivalent GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Ga–Te bond distances ranging from 2.68–2.72 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to one Mn2+ and two equivalent Ga3+ atoms. In the second Te2- site, Te2- is bonded to two equivalent Mn2+ and two Ga3+ atoms to form distorted corner-sharing TeMn2Ga2 tetrahedra. In the third Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to three equivalent Mn2+ and one Ga3+ atom. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Ga3+ atoms.