Materials Data on CaMnSi by Materials Project

Abstract

CaMnSi is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one CaMnSi sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded to four equivalent Si4- atoms to form distorted CaSi4 trigonal pyramids that share corners with eight equivalent MnSi4 tetrahedra, corners with four equivalent CaSi4 trigonal pyramids, edges with four equivalent MnSi4 tetrahedra, and edges with four equivalent CaSi4 trigonal pyramids. All Ca–Si bond lengths are 3.02 Å. Mn2+ is bonded to four equivalent Si4- atoms to form MnSi4 tetrahedra that share corners with four equivalent MnSi4 tetrahedra, corners with eight equivalent CaSi4 trigonal pyramids, edges with four equivalent MnSi4 tetrahedra, and edges with four equivalent CaSi4 trigonal pyramids. All Mn–Si bond lengths are 2.39 Å. Si4- is bonded in a 8-coordinate geometry to four equivalent Ca2+ and four equivalent Mn2+ atoms.