Materials Data on Ag5Hg4P8Cl5 by Materials Project

Abstract

Ag5Hg4P8Cl5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a rectangular see-saw-like geometry to two equivalent P1- and two equivalent Cl1- atoms. Both Ag–P bond lengths are 2.48 Å. Both Ag–Cl bond lengths are 2.90 Å. In the second Ag1+ site, Ag1+ is bonded in a rectangular see-saw-like geometry to two P1- and two equivalent Cl1- atoms. There are one shorter (2.44 Å) and one longer (2.45 Å) Ag–P bond lengths. Both Ag–Cl bond lengths are 2.91 Å. In the third Ag1+ site, Ag1+ is bonded to six Cl1- atoms to form AgCl6 octahedra that share corners with two equivalent AgCl6 octahedra and edges with eight equivalent HgP2Cl3 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.72 Å) and two longer (3.18 Å) Ag–Cl bond lengths. Hg2+ is bonded to two P1- and three Cl1- atoms to form HgP2Cl3 square pyramids that share corners with four equivalent HgP2Cl3 square pyramids, corners with three PAgHgP2 tetrahedra, edges with two equivalent AgCl6 octahedra, and an edgeedge with one HgP2Cl3 square pyramid. There are one shorter (2.47 Å) and one longer (2.49 Å) Hg–P bond lengths. There are a spread of Hg–Cl bond distances ranging from 2.92–3.20 Å. There are three inequivalent P1- sites. In the first P1- site, P1- is bonded to one Ag1+, one Hg2+, and two P1- atoms to form PAgHgP2 tetrahedra that share a cornercorner with one ClAg2Hg4 octahedra, a cornercorner with one HgP2Cl3 square pyramid, corners with two equivalent ClAg3Hg2 square pyramids, corners with five PAgHgP2 tetrahedra, and an edgeedge with one ClAg3Hg2 square pyramid. The corner-sharing octahedral tilt angles are 84°. There are one shorter (2.21 Å) and one longer (2.22 Å) P–P bond lengths. In the second P1- site, P1- is bonded to one Ag1+ and three P1- atoms to form distorted PAgP3 tetrahedra that share corners with two equivalent ClAg3Hg2 square pyramids, corners with four equivalent HgP2Cl3 square pyramids, and corners with three PAgHgP2 tetrahedra. The P–P bond length is 2.20 Å. In the third P1- site, P1- is bonded to one Ag1+, two equivalent Hg2+, and one P1- atom to form PAgHg2P tetrahedra that share corners with two equivalent ClAg3Hg2 square pyramids, corners with five PAgHgP2 tetrahedra, an edgeedge with one ClAg2Hg4 octahedra, and edges with two equivalent ClAg3Hg2 square pyramids. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three Ag1+ and two equivalent Hg2+ atoms to form distorted ClAg3Hg2 square pyramids that share corners with three equivalent ClAg3Hg2 square pyramids, corners with four PAgHgP2 tetrahedra, edges with two equivalent ClAg2Hg4 octahedra, edges with two equivalent ClAg3Hg2 square pyramids, and edges with two PAgHgP2 tetrahedra. In the second Cl1- site, Cl1- is bonded to two equivalent Ag1+ and four equivalent Hg2+ atoms to form ClAg2Hg4 octahedra that share corners with two equivalent ClAg2Hg4 octahedra, corners with four equivalent PAgHgP2 tetrahedra, edges with eight equivalent ClAg3Hg2 square pyramids, and edges with two equivalent PAgHg2P tetrahedra. The corner-sharing octahedral tilt angles are 0°.