Materials Data on Ce2Mn3Si4Pd by Materials Project

Abstract

Ce2Mn3PdSi4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ce3+ is bonded in a distorted body-centered cubic geometry to eight Si4- atoms. All Ce–Si bond lengths are 3.10 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing MnSi4 tetrahedra. All Mn–Si bond lengths are 2.41 Å. In the second Mn2+ site, Mn2+ is bonded to four equivalent Si4- atoms to form MnSi4 tetrahedra that share corners with four equivalent MnSi4 tetrahedra and edges with four equivalent PdSi4 tetrahedra. All Mn–Si bond lengths are 2.47 Å. Pd4+ is bonded to four equivalent Si4- atoms to form PdSi4 tetrahedra that share corners with four equivalent PdSi4 tetrahedra and edges with four equivalent MnSi4 tetrahedra. All Pd–Si bond lengths are 2.47 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Ce3+, two equivalent Mn2+, two equivalent Pd4+, and one Si4- atom. The Si–Si bond length is 2.42 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Ce3+, four equivalent Mn2+, and one Si4- atom.