DOI: 10.17188/1752910
title: Materials Data on Ag4Hg4S4BrCl3 by Materials Project

description: Ag4Hg4S4BrCl3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to two equivalent S2- and two Cl1- atoms to form distorted AgS2Cl2 trigonal pyramids that share corners with eight HgS2Cl4 octahedra, corners with two equivalent AgS2Cl2 trigonal pyramids, edges with two equivalent HgS2Br2Cl2 octahedra, and an edgeedge with one AgS2Cl2 trigonal pyramid. The corner-sharing octahedra tilt angles range from 45–81°. There are one shorter (2.54 Å) and one longer (2.56 Å) Ag–S bond lengths. There are one shorter (2.55 Å) and one longer (3.14 Å) Ag–Cl bond lengths. In the second Ag1+ site, Ag1+ is bonded to two equivalent S2- and two Cl1- atoms to form distorted AgS2Cl2 trigonal pyramids that share corners with eight HgS2Br2Cl2 octahedra, corners with two equivalent AgS2Cl2 trigonal pyramids, edges with two equivalent HgS2Cl4 octahedra, and an edgeedge with one AgS2Cl2 trigonal pyramid. The corner-sharing octahedra tilt angles range from 45–80°. There are one shorter (2.54 Å) and one longer (2.56 Å) Ag–S bond lengths. There are one shorter (2.54 Å) and one longer (3.13 Å) Ag–Cl bond lengths. In the third Ag1+ site, Ag1+ is bonded to two equivalent S2-, one Br1-, and one Cl1- atom to form distorted AgS2BrCl trigonal pyramids that share corners with eight HgS2Br2Cl2 octahedra, corners with two equivalent AgS2BrCl trigonal pyramids, edges with two equivalent HgS2Br2Cl2 octahedra, and an edgeedge with one AgS2BrCl trigonal pyramid. The corner-sharing octahedra tilt angles range from 45–79°. There are one shorter (2.57 Å) and one longer (2.59 Å) Ag–S bond lengths. The Ag–Br bond length is 3.12 Å. The Ag–Cl bond length is 2.56 Å. In the fourth Ag1+ site, Ag1+ is bonded to two equivalent S2-, one Br1-, and one Cl1- atom to form distorted AgS2BrCl trigonal pyramids that share corners with eight HgS2Br2Cl2 octahedra, corners with two equivalent AgS2BrCl trigonal pyramids, edges with two equivalent HgS2Cl4 octahedra, and an edgeedge with one AgS2BrCl trigonal pyramid. The corner-sharing octahedra tilt angles range from 43–80°. There are one shorter (2.52 Å) and one longer (2.55 Å) Ag–S bond lengths. The Ag–Br bond length is 2.65 Å. The Ag–Cl bond length is 3.17 Å. There are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two S2-, two equivalent Br1-, and two equivalent Cl1- atoms to form HgS2Br2Cl2 octahedra that share corners with four equivalent HgS2Br2Cl2 octahedra, corners with eight AgS2Cl2 trigonal pyramids, edges with two equivalent HgS2Br2Cl2 octahedra, edges with two equivalent AgS2Cl2 trigonal pyramids, and faces with two equivalent HgS2Br2Cl2 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are one shorter (2.42 Å) and one longer (2.43 Å) Hg–S bond lengths. There are one shorter (3.22 Å) and one longer (3.25 Å) Hg–Br bond lengths. There are one shorter (3.34 Å) and one longer (3.35 Å) Hg–Cl bond lengths. In the second Hg2+ site, Hg2+ is bonded to two S2- and four Cl1- atoms to form distorted HgS2Cl4 octahedra that share corners with four equivalent HgS2Cl4 octahedra, corners with eight AgS2Cl2 trigonal pyramids, edges with two equivalent HgS2Cl4 octahedra, edges with two equivalent AgS2Cl2 trigonal pyramids, and faces with two equivalent HgS2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. Both Hg–S bond lengths are 2.41 Å. There are a spread of Hg–Cl bond distances ranging from 3.16–3.36 Å. In the third Hg2+ site, Hg2+ is bonded to two S2-, two equivalent Br1-, and two equivalent Cl1- atoms to form distorted HgS2Br2Cl2 octahedra that share corners with four equivalent HgS2Br2Cl2 octahedra, corners with eight AgS2Cl2 trigonal pyramids, edges with two equivalent HgS2Br2Cl2 octahedra, edges with two equivalent AgS2BrCl trigonal pyramids, and faces with two equivalent HgS2Br2Cl2 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. Both Hg–S bond lengths are 2.42 Å. There are one shorter (3.37 Å) and one longer (3.42 Å) Hg–Br bond lengths. There are one shorter (3.17 Å) and one longer (3.21 Å) Hg–Cl bond lengths. In the fourth Hg2+ site, Hg2+ is bonded to two S2- and four Cl1- atoms to form distorted HgS2Cl4 octahedra that share corners with four equivalent HgS2Cl4 octahedra, corners with eight AgS2Cl2 trigonal pyramids, edges with two equivalent HgS2Cl4 octahedra, edges with two equivalent AgS2BrCl trigonal pyramids, and faces with two equivalent HgS2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. Both Hg–S bond lengths are 2.41 Å. There are a spread of Hg–Cl bond distances ranging from 3.19–3.41 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ag1+ and two Hg2+ atoms to form corner-sharing SAg2Hg2 trigonal pyramids. In the second S2- site, S2- is bonded to two equivalent Ag1+ and two Hg2+ atoms to form corner-sharing SAg2Hg2 trigonal pyramids. In the third S2- site, S2- is bonded to two equivalent Ag1+ and two Hg2+ atoms to form corner-sharing SAg2Hg2 trigonal pyramids. In the fourth S2- site, S2- is bonded to two equivalent Ag1+ and two Hg2+ atoms to form corner-sharing SAg2Hg2 trigonal pyramids. Br1- is bonded in a 1-coordinate geometry to two Ag1+ and four Hg2+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ag1+ and four Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ag1+ and four Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ag1+ and four Hg2+ atoms.