Materials Data on In2HgTe4 by Materials Project

Abstract

HgIn2Te4 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Hg2+ is bonded to six Te2- atoms to form HgTe6 octahedra that share corners with two equivalent InTe6 octahedra, corners with four equivalent HgTe6 octahedra, and edges with eight InTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are four shorter (3.08 Å) and two longer (3.09 Å) Hg–Te bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six Te2- atoms to form InTe6 octahedra that share corners with two equivalent HgTe6 octahedra, corners with four equivalent InTe6 octahedra, edges with four equivalent HgTe6 octahedra, and edges with four equivalent InTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.89 Å) and four longer (3.08 Å) In–Te bond lengths. In the second In3+ site, In3+ is bonded to six Te2- atoms to form InTe6 octahedra that share corners with four equivalent InTe6 octahedra, edges with four equivalent HgTe6 octahedra, and edges with four equivalent InTe6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are two shorter (2.92 Å) and four longer (3.09 Å) In–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a square co-planar geometry to one Hg2+ and three In3+ atoms. In the second Te2- site, Te2- is bonded to two equivalent Hg2+ and three In3+ atoms to form a mixture of edge and corner-sharing TeIn3Hg2 square pyramids.