Materials Data on ZnIn2GeAs4 by Materials Project

Abstract

ZnIn2GeAs4 is alpha Po-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zn2+ is bonded to six As3- atoms to form ZnAs6 octahedra that share corners with two equivalent GeAs6 octahedra, corners with four equivalent ZnAs6 octahedra, edges with four equivalent GeAs6 octahedra, and edges with eight equivalent InAs6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.79 Å) and two longer (2.80 Å) Zn–As bond lengths. In3+ is bonded to six As3- atoms to form InAs6 octahedra that share corners with six equivalent InAs6 octahedra, edges with four equivalent ZnAs6 octahedra, edges with four equivalent InAs6 octahedra, and edges with four equivalent GeAs6 octahedra. The corner-sharing octahedral tilt angles are 0°. All In–As bond lengths are 2.79 Å. Ge4+ is bonded to six As3- atoms to form GeAs6 octahedra that share corners with two equivalent ZnAs6 octahedra, corners with four equivalent GeAs6 octahedra, edges with four equivalent ZnAs6 octahedra, and edges with eight equivalent InAs6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.78 Å) and four longer (2.79 Å) Ge–As bond lengths. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded to two equivalent Zn2+, two equivalent In3+, and two equivalent Ge4+ atoms to form a mixture of corner and edge-sharing AsZn2In2Ge2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second As3- site, As3- is bonded to one Zn2+, four equivalent In3+, and one Ge4+ atom to form AsZnIn4Ge octahedra that share corners with six equivalent AsZnIn4Ge octahedra and edges with twelve AsZn2In2Ge2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third As3- site, As3- is bonded to two equivalent Zn2+, two equivalent In3+, and two equivalent Ge4+ atoms to form AsZn2In2Ge2 octahedra that share corners with six AsZn2In2Ge2 octahedra and edges with twelve AsZnIn4Ge octahedra. The corner-sharing octahedral tilt angles are 0°. Both As–Zn bond lengths are 2.79 Å. Both As–Ge bond lengths are 2.79 Å.