Materials Data on Hg3(TeI)2 by Materials Project

Abstract

Hg3(TeI)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a rectangular see-saw-like geometry to two Te2- and two equivalent I1- atoms. There are one shorter (2.75 Å) and one longer (2.77 Å) Hg–Te bond lengths. There are one shorter (3.12 Å) and one longer (3.30 Å) Hg–I bond lengths. In the second Hg2+ site, Hg2+ is bonded to two Te2- and two I1- atoms to form distorted HgTe2I2 trigonal pyramids that share corners with three equivalent HgTe2I4 octahedra and corners with two equivalent HgTe2I2 tetrahedra. The corner-sharing octahedra tilt angles range from 53–82°. There are one shorter (2.77 Å) and one longer (2.79 Å) Hg–Te bond lengths. There are one shorter (3.04 Å) and one longer (3.25 Å) Hg–I bond lengths. In the third Hg2+ site, Hg2+ is bonded to two equivalent Te2- and four I1- atoms to form corner-sharing HgTe2I4 octahedra. Both Hg–Te bond lengths are 2.73 Å. There are two shorter (3.58 Å) and two longer (3.76 Å) Hg–I bond lengths. In the fourth Hg2+ site, Hg2+ is bonded to two equivalent Te2- and two equivalent I1- atoms to form distorted HgTe2I2 tetrahedra that share corners with two equivalent HgTe2I4 octahedra and corners with four equivalent HgTe2I2 trigonal pyramids. The corner-sharing octahedral tilt angles are 87°. Both Hg–Te bond lengths are 2.78 Å. Both Hg–I bond lengths are 3.11 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to three Hg2+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to four Hg2+ atoms.