Materials Data on Ag2Hg7(P4I3)2 by Materials Project

Abstract

Ag2Hg7(P4I3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ag1+ is bonded to two equivalent P1- and four I1- atoms to form AgP2I4 octahedra that share corners with two equivalent AgP2I4 octahedra, corners with two equivalent HgP2I4 octahedra, and corners with four PAgHgP2 trigonal pyramids. The corner-sharing octahedral tilt angles are 52°. Both Ag–P bond lengths are 2.74 Å. There are two shorter (3.03 Å) and two longer (3.12 Å) Ag–I bond lengths. There are three inequivalent Hg+1.71+ sites. In the first Hg+1.71+ site, Hg+1.71+ is bonded in a 7-coordinate geometry to two P1- and five I1- atoms. There are one shorter (2.49 Å) and one longer (2.50 Å) Hg–P bond lengths. There are a spread of Hg–I bond distances ranging from 3.32–3.83 Å. In the second Hg+1.71+ site, Hg+1.71+ is bonded in a 7-coordinate geometry to two P1- and five I1- atoms. There are one shorter (2.49 Å) and one longer (2.50 Å) Hg–P bond lengths. There are a spread of Hg–I bond distances ranging from 3.26–3.81 Å. In the third Hg+1.71+ site, Hg+1.71+ is bonded to two equivalent P1- and four equivalent I1- atoms to form HgP2I4 octahedra that share corners with four equivalent AgP2I4 octahedra and corners with four equivalent PAgHgP2 trigonal pyramids. The corner-sharing octahedral tilt angles are 52°. Both Hg–P bond lengths are 2.69 Å. All Hg–I bond lengths are 3.17 Å. There are three inequivalent P1- sites. In the first P1- site, P1- is bonded to one Ag1+, one Hg+1.71+, and two P1- atoms to form PAgHgP2 trigonal pyramids that share a cornercorner with one AgP2I4 octahedra, a cornercorner with one HgP2I4 octahedra, a cornercorner with one PHg3P tetrahedra, and corners with three PAgHgP2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 54–57°. There are one shorter (2.24 Å) and one longer (2.25 Å) P–P bond lengths. In the second P1- site, P1- is bonded to three Hg+1.71+ and one P1- atom to form corner-sharing PHg3P tetrahedra. The P–P bond length is 2.19 Å. In the third P1- site, P1- is bonded to two Hg+1.71+ and two equivalent P1- atoms to form distorted PHg2P2 trigonal pyramids that share corners with two equivalent AgP2I4 octahedra, a cornercorner with one PHg3P tetrahedra, and corners with three PAgHgP2 trigonal pyramids. The corner-sharing octahedral tilt angles are 58°. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 7-coordinate geometry to one Ag1+ and six Hg+1.71+ atoms. In the second I1- site, I1- is bonded in a 7-coordinate geometry to two equivalent Ag1+ and five Hg+1.71+ atoms.