Materials Data on Zr2CrFe3 by Materials Project

Zr2CrFe3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr, three equivalent Cr, and nine equivalent Fe atoms. There are one shorter (3.02 Å) and three longer (3.05 Å) Zr–Zr bond lengths. All Zr–Cr bond lengths are 2.92 Å. There are three shorter (2.90 Å) and six longer (2.91 Å) Zr–Fe bond lengths. Cr is bonded to six equivalent Zr and six equivalent Fe atoms to form CrZr6Fe6 cuboctahedra that share corners with twelve equivalent FeZr6Cr2Fe4 cuboctahedra, edges with six equivalent CrZr6Fe6 cuboctahedra, faces with two equivalent CrZr6Fe6 cuboctahedra, and faces with eighteen equivalent FeZr6Cr2Fe4 cuboctahedra. All Cr–Fe bond lengths are 2.48 Å. Fe is bonded to six equivalent Zr, two equivalent Cr, and four equivalent Fe atoms to form FeZr6Cr2Fe4 cuboctahedra that share corners with four equivalent CrZr6Fe6 cuboctahedra, corners with fourteen equivalent FeZr6Cr2Fe4 cuboctahedra, edges with six equivalent FeZr6Cr2Fe4 cuboctahedra, faces with six equivalent CrZr6Fe6 cuboctahedra, and faces with twelve equivalent FeZr6Cr2Fe4 cuboctahedra. There are two shorter (2.47 Å) and two longer (2.51 Å) Fe–Fe bond lengths.