Materials Data on MnCuSe4 by Materials Project

Abstract

MnCuSe4 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mn7+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with four equivalent MnSe6 octahedra and corners with eight equivalent CuSe6 octahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Mn–Se bond distances ranging from 2.58–2.64 Å. Cu1+ is bonded to six Se2- atoms to form CuSe6 octahedra that share corners with four equivalent CuSe6 octahedra and corners with eight equivalent MnSe6 octahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Cu–Se bond distances ranging from 2.59–2.63 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Mn7+, one Cu1+, and one Se2- atom. The Se–Se bond length is 2.43 Å. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to one Mn7+, two equivalent Cu1+, and one Se2- atom. The Se–Se bond length is 2.42 Å.