Materials Data on MnTlCuSe2 by Materials Project
MnCuTlSe2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent Se2- atoms to form MnSe4 tetrahedra that share corners with four equivalent MnSe4 tetrahedra and edges with four equivalent CuSe4 tetrahedra. All Mn–Se bond lengths are 2.54 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and edges with four equivalent MnSe4 tetrahedra. All Cu–Se bond lengths are 2.54 Å. Tl1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. All Tl–Se bond lengths are 3.49 Å. Se2- is bonded in a 8-coordinate geometry to two equivalent Mn2+, two equivalent Cu1+, and four equivalent Tl1+ atoms.