Materials Data on CaFeSi2Rh by Materials Project

Abstract

CaFeRhSi2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Ca–Si bond lengths are 3.16 Å. Fe3+ is bonded to four equivalent Si4- atoms to form FeSi4 tetrahedra that share corners with four equivalent FeSi4 tetrahedra and edges with four equivalent RhSi4 tetrahedra. All Fe–Si bond lengths are 2.34 Å. Rh3+ is bonded to four equivalent Si4- atoms to form RhSi4 tetrahedra that share corners with four equivalent RhSi4 tetrahedra and edges with four equivalent FeSi4 tetrahedra. All Rh–Si bond lengths are 2.34 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Ca2+, two equivalent Fe3+, two equivalent Rh3+, and one Si4- atom. The Si–Si bond length is 2.58 Å.