DOI: 10.17188/1705662
title: Materials Data on Ag4Hg5S5IBrCl2 by Materials Project

description: Ag4Hg5S5IBrCl2 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to one S2-, two equivalent I1-, and one Cl1- atom to form distorted AgSI2Cl trigonal pyramids that share corners with six HgS2Cl4 octahedra, corners with three equivalent AgSI2Cl trigonal pyramids, and an edgeedge with one HgS2I2Cl2 octahedra. The corner-sharing octahedra tilt angles range from 10–87°. The Ag–S bond length is 2.75 Å. There are one shorter (2.76 Å) and one longer (3.02 Å) Ag–I bond lengths. The Ag–Cl bond length is 2.57 Å. In the second Ag1+ site, Ag1+ is bonded in a distorted rectangular see-saw-like geometry to one S2-, two equivalent Br1-, and one Cl1- atom. The Ag–S bond length is 2.77 Å. There are one shorter (2.63 Å) and one longer (3.00 Å) Ag–Br bond lengths. The Ag–Cl bond length is 2.57 Å. In the third Ag1+ site, Ag1+ is bonded in a distorted see-saw-like geometry to three S2- and one I1- atom. There are a spread of Ag–S bond distances ranging from 2.59–2.64 Å. The Ag–I bond length is 3.01 Å. In the fourth Ag1+ site, Ag1+ is bonded in a distorted see-saw-like geometry to three S2- and one Br1- atom. There are a spread of Ag–S bond distances ranging from 2.59–2.67 Å. The Ag–Br bond length is 2.94 Å. There are six inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to four S2-, one I1-, and one Cl1- atom. There are a spread of Hg–S bond distances ranging from 2.40–3.47 Å. The Hg–I bond length is 3.59 Å. The Hg–Cl bond length is 3.21 Å. In the second Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to four S2-, one Br1-, and one Cl1- atom. There are a spread of Hg–S bond distances ranging from 2.40–3.46 Å. The Hg–Br bond length is 3.57 Å. The Hg–Cl bond length is 3.21 Å. In the third Hg2+ site, Hg2+ is bonded to two equivalent S2- and four equivalent Cl1- atoms to form HgS2Cl4 octahedra that share corners with four equivalent HgS2I2Cl2 octahedra, edges with two equivalent HgS2Cl4 octahedra, and faces with two equivalent HgS2I2Cl2 octahedra. The corner-sharing octahedra tilt angles range from 64–65°. Both Hg–S bond lengths are 2.40 Å. There are two shorter (3.28 Å) and two longer (3.30 Å) Hg–Cl bond lengths. In the fourth Hg2+ site, Hg2+ is bonded to two equivalent S2- and four equivalent Cl1- atoms to form HgS2Cl4 octahedra that share corners with four equivalent HgS2Br2Cl2 octahedra, corners with four equivalent AgSI2Cl trigonal pyramids, edges with two equivalent HgS2Cl4 octahedra, and faces with two equivalent HgS2Br2Cl2 octahedra. The corner-sharing octahedra tilt angles range from 62–63°. Both Hg–S bond lengths are 2.41 Å. There are two shorter (3.26 Å) and two longer (3.29 Å) Hg–Cl bond lengths. In the fifth Hg2+ site, Hg2+ is bonded to two S2-, two equivalent I1-, and two equivalent Cl1- atoms to form distorted HgS2I2Cl2 octahedra that share corners with two equivalent HgS2Cl4 octahedra, corners with two equivalent AgSI2Cl trigonal pyramids, edges with two equivalent HgS2I2Cl2 octahedra, an edgeedge with one AgSI2Cl trigonal pyramid, and a faceface with one HgS2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are one shorter (2.40 Å) and one longer (2.41 Å) Hg–S bond lengths. There are one shorter (3.54 Å) and one longer (3.55 Å) Hg–I bond lengths. There are one shorter (3.28 Å) and one longer (3.43 Å) Hg–Cl bond lengths. In the sixth 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 two equivalent HgS2Cl4 octahedra, corners with two equivalent AgSI2Cl trigonal pyramids, edges with two equivalent HgS2Br2Cl2 octahedra, and a faceface with one HgS2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 62–63°. There are one shorter (2.39 Å) and one longer (2.40 Å) Hg–S bond lengths. There are one shorter (3.56 Å) and one longer (3.57 Å) Hg–Br bond lengths. There are one shorter (3.28 Å) and one longer (3.39 Å) Hg–Cl bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Ag1+ and three Hg2+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Ag1+ and three Hg2+ atoms. In the third S2- site, S2- is bonded to two equivalent Ag1+ and two Hg2+ atoms to form corner-sharing SAg2Hg2 tetrahedra. In the fourth S2- site, S2- is bonded to two equivalent Ag1+ and two Hg2+ atoms to form corner-sharing SAg2Hg2 tetrahedra. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ag1+ and four equivalent Hg2+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ag1+ and four equivalent Hg2+ atoms. I1- is bonded in a 6-coordinate geometry to three Ag1+ and three Hg2+ atoms. Br1- is bonded in a 6-coordinate geometry to three Ag1+ and three Hg2+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Ag1+ and five Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Ag1+ and five Hg2+ atoms.