Materials Data on InFeAs by Materials Project
FeInAs is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Fe2+ is bonded to six equivalent As3- atoms to form distorted FeAs6 octahedra that share corners with six equivalent FeAs6 octahedra, corners with twelve equivalent InAs4 tetrahedra, edges with twelve equivalent FeAs6 octahedra, and faces with four equivalent InAs4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–As bond lengths are 3.14 Å. In1+ is bonded to four equivalent As3- atoms to form InAs4 tetrahedra that share corners with twelve equivalent FeAs6 octahedra, corners with twelve equivalent InAs4 tetrahedra, and faces with four equivalent FeAs6 octahedra. The corner-sharing octahedral tilt angles are 55°. All In–As bond lengths are 2.72 Å. As3- is bonded to six equivalent Fe2+ and four equivalent In1+ atoms to form a mixture of distorted corner and face-sharing AsIn4Fe6 tetrahedra.