DOI: 10.17188/1283368
title: Materials Data on ZnCuHg4As7S12 by Materials Project

description: Cu3Hg12Zn3(As5S9)4As crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one arsenic molecule and one Cu3Hg12Zn3(As5S9)4 framework. In the Cu3Hg12Zn3(As5S9)4 framework, there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 tetrahedra that share a cornercorner with one HgS4 tetrahedra and a cornercorner with one ZnS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.06–2.93 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 1.90–2.93 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 1.98–2.95 Å. There are twelve inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four S2- atoms to form distorted HgS4 trigonal pyramids that share a cornercorner with one ZnS4 tetrahedra. There are a spread of Hg–S bond distances ranging from 2.41–3.22 Å. In the second Hg2+ site, Hg2+ is bonded to four S2- atoms to form distorted HgS4 tetrahedra that share a cornercorner with one CuS4 tetrahedra, a cornercorner with one HgS4 tetrahedra, and a cornercorner with one ZnS4 tetrahedra. There are a spread of Hg–S bond distances ranging from 2.38–3.25 Å. In the third Hg2+ site, Hg2+ is bonded to four S2- atoms to form distorted HgS4 tetrahedra that share a cornercorner with one HgS4 tetrahedra and a cornercorner with one ZnS4 tetrahedra. There are a spread of Hg–S bond distances ranging from 2.11–3.30 Å. In the fourth Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Hg–S bond distances ranging from 2.11–3.13 Å. In the fifth Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Hg–S bond distances ranging from 2.36–3.22 Å. In the sixth Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Hg–S bond distances ranging from 2.30–3.14 Å. In the seventh Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to two S2- atoms. There are one shorter (2.09 Å) and one longer (2.53 Å) Hg–S bond lengths. In the eighth Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Hg–S bond distances ranging from 2.16–3.29 Å. In the ninth Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Hg–S bond distances ranging from 2.34–3.48 Å. In the tenth Hg2+ site, Hg2+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Hg–S bond distances ranging from 2.03–2.47 Å. In the eleventh Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to four S2- atoms. There are a spread of Hg–S bond distances ranging from 2.12–3.24 Å. In the twelfth Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Hg–S bond distances ranging from 2.25–3.29 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form distorted ZnS4 tetrahedra that share a cornercorner with one CuS4 tetrahedra, a cornercorner with one HgS4 tetrahedra, and a cornercorner with one HgS4 trigonal pyramid. There are a spread of Zn–S bond distances ranging from 2.16–2.96 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form distorted ZnS4 tetrahedra that share a cornercorner with one CuS4 tetrahedra and a cornercorner with one HgS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.06–3.07 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form distorted ZnS4 tetrahedra that share a cornercorner with one CuS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.02–3.06 Å. There are twenty inequivalent As+1.86+ sites. In the first As+1.86+ site, As+1.86+ is bonded in a distorted single-bond geometry to one S2- atom. The As–S bond length is 3.12 Å. In the second As+1.86+ site, As+1.86+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.16–2.48 Å. In the third As+1.86+ site, As+1.86+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 1.97–2.93 Å. In the fourth As+1.86+ site, As+1.86+ is bonded in a 1-coordinate geometry to two S2- atoms. There are one shorter (2.93 Å) and one longer (3.03 Å) As–S bond lengths. In the fifth As+1.86+ site, As+1.86+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.80 Å. In the sixth As+1.86+ site, As+1.86+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.26–2.88 Å. In the seventh As+1.86+ site, As+1.86+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.17–2.39 Å. In the eighth As+1.86+ site, As+1.86+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 1.90–2.95 Å. In the ninth As+1.86+ site, As+1.86+ is bonded in a distorted L-shaped geometry to two S2- atoms. There are one shorter (2.70 Å) and one longer (3.01 Å) As–S bond lengths. In the tenth As+1.86+ site, As+1.86+ is bonded in a 2-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 1.90–2.97 Å. In the eleventh As+1.86+ site, As+1.86+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.19–2.85 Å. In the twelfth As+1.86+ site, As+1.86+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.28–2.48 Å. In the thirteenth As+1.86+ site, As+1.86+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 1.92–2.89 Å. In the fourteenth As+1.86+ site, As+1.86+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.68 Å. In the fifteenth As+1.86+ site, As+1.86+ is bonded in a distorted water-like geometry to two S2- atoms. There are one shorter (1.94 Å) and one longer (2.89 Å) As–S bond lengths. In the sixteenth As+1.86+ site, As+1.86+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.18–2.91 Å. In the seventeenth As+1.86+ site, As+1.86+ is bonded in a distorted single-bond geometry to one S2- atom. The As–S bond length is 2.97 Å. In the eighteenth As+1.86+ site, As+1.86+ is bonded in a 2-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 1.82–3.02 Å. In the nineteenth As+1.86+ site, As+1.86+ is bonded in a distorted single-bond geometry to one S2- atom. The As–S bond length is 2.83 Å. In the twentieth As+1.86+ site, As+1.86+ is bonded in a distorted L-shaped geometry to two S2- atoms. There are one shorter (2.35 Å) and one longer (2.83 Å) As–S bond lengths. There are thirty-six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one As+1.86+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Hg2+ and one As+1.86+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two Hg2+ and one As+1.86+ atom. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Hg2+, one Zn2+, and one As+1.86+ atom. In the fifth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+, one Zn2+, and one As+1.86+ atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to one Hg2+, one Zn2+, and one As+1.86+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to one Cu1+, one Hg2+, and two As+1.86+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to two Hg2+ and one As+1.86+ atom. In the ninth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one As+1.86+ atom. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to one Cu1+, one Zn2+, and one As+1.86+ atom. In the eleventh S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Hg2+, one Zn2+, and one As+1.86+ atom. In the twelfth S2- site, S2- is bonded in a 3-coordinate geometry to two Hg2+ and one As+1.86+ atom. In the thirteenth S2- site, S2- is bonded in a 3-coordinate geometry to two Hg2+ and one As+1.86+ atom. In the fourteenth S2- site, S2- is bonded in a 2-coordinate geometry to one Hg2+, one Zn2+, and two As+1.86+ atoms. In the fifteenth S2- site, S2- is bonded in a 2-coordinate geometry to one Hg2+, one Zn2+, and two As+1.86+ atoms. In the sixteenth S2- site, S2- is bonded in a 3-coordinate geometry to two Hg2+ and one As+1.86+ atom. In the seventeenth S2- site, S2- is bonded in a 1-coordinate geometry to one Hg2+, one Zn2+, and two As+1.86+ atoms. In the eighteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu1+, one Hg2+, and two As+1.86+ atoms. In the nineteenth S2- site, S2- is bonded in a 3-coordinate geometry to one Hg2+ and two As+1.86+ atoms. In the twentieth S2- site, S2- is bonded in a 3-coordinate geometry to one Cu1+, one Zn2+, and one As+1.86+ atom. In the twenty-first S2- site, S2- is bonded in a 3-coordinate geometry to two Hg2+ and one As+1.86+ atom. In the twenty-second S2- site, S2- is bonded in a 3-coordinate geometry to one Hg2+, one Zn2+, and one As+1.86+ atom. In the twenty-third S2- site, S2- is bonded in a 2-coordinate geometry to one Zn2+ and one As+1.86+ atom. In the twenty-fourth S2- site, S2- is bonded in a 3-coordinate geometry to one Cu1+, one Hg2+, and two As+1.86+ atoms. In the twenty-fifth S2- site, S2- is bonded in a distorted water-like geometry to one Cu1+, one Hg2+, and one As+1.86+ atom. In the twenty-sixth S2- site, S2- is bonded in a distorted single-bond geometry to two Hg2+ and one As+1.86+ atom. In the twenty-seventh S2- site, S2- is bonded in a 3-coordinate geometry to two Hg2+ and one As+1.86+ atom. In the twenty-eighth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+, one Hg2+, and one As+1.86+ atom. In the twenty-ninth S2- site, S2- is bonded in a 4-coordinate geometry to one Cu1+, one Hg2+, and two As+1.86+ atoms. In the thirtieth S2- site, S2- is bonded in a 3-coordinate geometry to two Hg2+ and one As+1.86+ atom. In the thirty-first S2- site, S2- is bonded in a 2-coordinate geometry to one Cu1+, one Hg2+, and two As+1.86+ atoms. In the thirty-second S2- site, S2- is bonded in a 1-coordinate geometry to one Hg2+, one Zn2+, and one As+1.86+ atom. In the thirty-third S2- site, S2- is bonded in a 3-coordinate geometry to one Hg2+ and two As+1.86+ atoms. In the thirty-fourth S2- site, S2- is bonded in a 1-coordinate geometry to two Hg2+ and one As+1.86+ atom. In the thirty-fifth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+, one Hg2+, and one As+1.86+ atom. In the thirty-sixth S2- site, S2- is bonded in a distorted L-shaped geometry to one Cu1+, one Hg2+, and one As+1.86+ atom.