Materials Data on La3(SiPd)4 by Materials Project

Abstract

La3Pd4Si4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent La+2.67+ sites. In the first La+2.67+ site, La+2.67+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are two shorter (3.24 Å) and four longer (3.28 Å) La–Si bond lengths. In the second La+2.67+ site, La+2.67+ is bonded to eight equivalent Si4- atoms to form a mixture of edge and face-sharing LaSi8 hexagonal bipyramids. All La–Si bond lengths are 3.25 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing PdSi4 tetrahedra. There are two shorter (2.47 Å) and two longer (2.53 Å) Pd–Si bond lengths. In the second Pd2+ site, Pd2+ is bonded in a trigonal planar geometry to three Si4- atoms. All Pd–Si bond lengths are 2.48 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent La+2.67+ and five Pd2+ atoms. In the second Si4- site, Si4- is bonded in a 2-coordinate geometry to six La+2.67+, two equivalent Pd2+, and one Si4- atom. The Si–Si bond length is 2.39 Å.