Materials Data on CdHg6(Sb2I3)2 by Materials Project

Abstract

Hg6Cd(Sb2I3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are seven inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two Sb2- and four I1- atoms. There are one shorter (2.77 Å) and one longer (2.79 Å) Hg–Sb bond lengths. There are a spread of Hg–I bond distances ranging from 3.17–3.88 Å. In the second Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to two Sb2- and three I1- atoms. Both Hg–Sb bond lengths are 2.80 Å. There are two shorter (3.21 Å) and one longer (3.84 Å) Hg–I bond lengths. In the third Hg2+ site, Hg2+ is bonded to two Sb2- and three I1- atoms to form distorted HgSb2I3 trigonal bipyramids that share corners with five HgSb2I4 octahedra, corners with two equivalent CdI4 tetrahedra, and corners with two SbHg3Sb tetrahedra. The corner-sharing octahedra tilt angles range from 3–81°. There are one shorter (2.79 Å) and one longer (2.80 Å) Hg–Sb bond lengths. There are a spread of Hg–I bond distances ranging from 2.99–3.58 Å. In the fourth Hg2+ site, Hg2+ is bonded to two equivalent Sb2- and four I1- atoms to form HgSb2I4 octahedra that share corners with two equivalent HgSb2I4 octahedra, corners with two equivalent CdI4 tetrahedra, corners with two equivalent SbHg3Sb tetrahedra, corners with two equivalent HgSb2I3 trigonal bipyramids, and edges with two equivalent HgSb2I4 octahedra. The corner-sharing octahedral tilt angles are 78°. Both Hg–Sb bond lengths are 2.78 Å. There are two shorter (3.31 Å) and two longer (3.56 Å) Hg–I bond lengths. In the fifth Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to two Sb2- and three I1- atoms. There are one shorter (2.81 Å) and one longer (2.83 Å) Hg–Sb bond lengths. There are a spread of Hg–I bond distances ranging from 2.96–3.62 Å. In the sixth Hg2+ site, Hg2+ is bonded to two Sb2- and four I1- atoms to form HgSb2I4 octahedra that share a cornercorner with one HgSb2I4 octahedra, corners with two equivalent CdI4 tetrahedra, corners with two SbHg3Sb tetrahedra, corners with two equivalent HgSb2I3 trigonal bipyramids, and an edgeedge with one HgSb2I4 octahedra. The corner-sharing octahedral tilt angles are 78°. There are one shorter (2.77 Å) and one longer (2.79 Å) Hg–Sb bond lengths. There are a spread of Hg–I bond distances ranging from 3.51–3.79 Å. In the seventh Hg2+ site, Hg2+ is bonded to two equivalent Sb2- and four I1- atoms to form HgSb2I4 octahedra that share corners with two equivalent SbHg3Sb tetrahedra, corners with four equivalent HgSb2I3 trigonal bipyramids, and edges with two equivalent CdI4 tetrahedra. Both Hg–Sb bond lengths are 2.78 Å. There are two shorter (3.69 Å) and two longer (3.72 Å) Hg–I bond lengths. Cd2+ is bonded to four I1- atoms to form CdI4 tetrahedra that share corners with three HgSb2I4 octahedra, corners with two equivalent HgSb2I3 trigonal bipyramids, and an edgeedge with one HgSb2I4 octahedra. The corner-sharing octahedra tilt angles range from 63–93°. There are a spread of Cd–I bond distances ranging from 2.83–2.88 Å. There are four inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded to three Hg2+ and one Sb2- atom to form SbHg3Sb tetrahedra that share corners with three SbHg3Sb tetrahedra and a cornercorner with one HgSb2I3 trigonal bipyramid. The Sb–Sb bond length is 2.93 Å. In the second Sb2- site, Sb2- is bonded to three Hg2+ and one Sb2- atom to form SbHg3Sb tetrahedra that share corners with two HgSb2I4 octahedra and corners with three SbHg3Sb tetrahedra. The corner-sharing octahedra tilt angles range from 70–71°. The Sb–Sb bond length is 2.97 Å. In the third Sb2- site, Sb2- is bonded to three Hg2+ and one Sb2- atom to form SbHg3Sb tetrahedra that share a cornercorner with one HgSb2I4 octahedra and corners with three SbHg3Sb tetrahedra. The corner-sharing octahedral tilt angles are 75°. The Sb–Sb bond length is 2.93 Å. In the fourth Sb2- site, Sb2- is bonded to three Hg2+ and one Sb2- atom to form SbHg3Sb tetrahedra that share a cornercorner with one HgSb2I4 octahedra, corners with three SbHg3Sb tetrahedra, and a cornercorner with one HgSb2I3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 78°. The Sb–Sb bond length is 2.90 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to three Hg2+ and one Cd2+ atom. In the second I1- site, I1- is bonded in a 4-coordinate geometry to three Hg2+ and one Cd2+ atom. In the third I1- site, I1- is bonded in a 5-coordinate geometry to four Hg2+ and one Cd2+ atom. In the fourth I1- site, I1- is bonded in a distorted square co-planar geometry to four Hg2+ atoms. In the fifth I1- site, I1- is bonded in a 1-coordinate geometry to three Hg2+ and one Cd2+ atom. In the sixth I1- site, I1- is bonded in a 4-coordinate geometry to four Hg2+ atoms.