DOI: 10.17188/1727504
title: Materials Data on Ag2Hg3P4Br3 by Materials Project

description: Ag2Hg3P4Br3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to two P1- and four Br1- atoms to form distorted AgP2Br4 octahedra that share corners with two equivalent AgP2Br4 octahedra, corners with two equivalent HgP2Br5 pentagonal bipyramids, corners with two equivalent PAgHgP2 tetrahedra, and edges with two equivalent HgP2Br5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. Both Ag–P bond lengths are 2.55 Å. There are a spread of Ag–Br bond distances ranging from 2.97–3.29 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two P1- and three Br1- atoms. There are one shorter (2.65 Å) and one longer (3.18 Å) Ag–P bond lengths. There are a spread of Ag–Br bond distances ranging from 2.73–2.81 Å. There are three inequivalent Hg+1.67+ sites. In the first Hg+1.67+ site, Hg+1.67+ is bonded in a 6-coordinate geometry to two P1- and four Br1- atoms. There are one shorter (2.49 Å) and one longer (2.50 Å) Hg–P bond lengths. There are a spread of Hg–Br bond distances ranging from 3.18–3.52 Å. In the second Hg+1.67+ site, Hg+1.67+ is bonded in a 6-coordinate geometry to two P1- and four Br1- atoms. Both Hg–P bond lengths are 2.48 Å. There are a spread of Hg–Br bond distances ranging from 3.24–3.54 Å. In the third Hg+1.67+ site, Hg+1.67+ is bonded to two P1- and five Br1- atoms to form distorted HgP2Br5 pentagonal bipyramids that share corners with two equivalent AgP2Br4 octahedra, a cornercorner with one PHg3P tetrahedra, edges with two equivalent AgP2Br4 octahedra, and edges with two equivalent HgP2Br5 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–49°. There are one shorter (2.48 Å) and one longer (2.49 Å) Hg–P bond lengths. There are a spread of Hg–Br bond distances ranging from 3.41–3.62 Å. There are four inequivalent P1- sites. In the first P1- site, P1- is bonded to three Hg+1.67+ and one P1- atom to form PHg3P tetrahedra that share a cornercorner with one HgP2Br5 pentagonal bipyramid and a cornercorner with one PAgHgP2 tetrahedra. The P–P bond length is 2.18 Å. In the second P1- site, P1- is bonded in a 5-coordinate geometry to two Ag1+, one Hg+1.67+, and two P1- atoms. There are one shorter (2.21 Å) and one longer (2.23 Å) P–P bond lengths. In the third P1- site, P1- is bonded in a 4-coordinate geometry to one Ag1+, one Hg+1.67+, and two P1- atoms. There are one shorter (2.21 Å) and one longer (2.23 Å) P–P bond lengths. In the fourth P1- site, P1- is bonded to one Ag1+, one Hg+1.67+, and two P1- atoms to form distorted PAgHgP2 tetrahedra that share corners with two equivalent AgP2Br4 octahedra and a cornercorner with one PHg3P tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to three Ag1+ and three Hg+1.67+ atoms. In the second Br1- site, Br1- is bonded in a 7-coordinate geometry to two Ag1+ and five Hg+1.67+ atoms. In the third Br1- site, Br1- is bonded in a 7-coordinate geometry to two Ag1+ and five Hg+1.67+ atoms.