DOI: 10.17188/1284198
title: Materials Data on HgAsS2 by Materials Project

description: Hg3(AsS3)2As crystallizes in the monoclinic Pc space group. The structure is three-dimensional and consists of twelve arsenic molecules and one Hg3(AsS3)2 framework. In the Hg3(AsS3)2 framework, there are fifteen inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four S2- atoms to form corner-sharing HgS4 tetrahedra. There are a spread of Hg–S bond distances ranging from 2.61–2.63 Å. In the second Hg2+ site, Hg2+ is bonded to four S2- atoms to form corner-sharing HgS4 tetrahedra. There are one shorter (2.61 Å) and three longer (2.62 Å) Hg–S bond lengths. In the third Hg2+ site, Hg2+ is bonded to four S2- atoms to form corner-sharing HgS4 tetrahedra. There are a spread of Hg–S bond distances ranging from 2.61–2.63 Å. In the fourth Hg2+ site, Hg2+ is bonded to four S2- atoms to form corner-sharing HgS4 tetrahedra. There are a spread of Hg–S bond distances ranging from 2.61–2.63 Å. In the fifth Hg2+ site, Hg2+ is bonded to four S2- atoms to form corner-sharing HgS4 tetrahedra. There are two shorter (2.61 Å) and two longer (2.62 Å) Hg–S bond lengths. In the sixth Hg2+ site, Hg2+ is bonded to four S2- atoms to form corner-sharing HgS4 tetrahedra. There are two shorter (2.61 Å) and two longer (2.63 Å) Hg–S bond lengths. In the seventh Hg2+ site, Hg2+ is bonded to four S2- atoms to form corner-sharing HgS4 tetrahedra. There are a spread of Hg–S bond distances ranging from 2.60–2.64 Å. In the eighth Hg2+ site, Hg2+ is bonded to four S2- atoms to form corner-sharing HgS4 tetrahedra. There are one shorter (2.61 Å) and three longer (2.62 Å) Hg–S bond lengths. In the ninth Hg2+ site, Hg2+ is bonded to four S2- atoms to form corner-sharing HgS4 tetrahedra. There are a spread of Hg–S bond distances ranging from 2.61–2.64 Å. In the tenth Hg2+ site, Hg2+ is bonded to four S2- atoms to form corner-sharing HgS4 tetrahedra. There are a spread of Hg–S bond distances ranging from 2.61–2.63 Å. In the eleventh Hg2+ site, Hg2+ is bonded to four S2- atoms to form corner-sharing HgS4 tetrahedra. There are a spread of Hg–S bond distances ranging from 2.60–2.63 Å. In the twelfth Hg2+ site, Hg2+ is bonded to four S2- atoms to form corner-sharing HgS4 tetrahedra. There are a spread of Hg–S bond distances ranging from 2.61–2.63 Å. In the thirteenth Hg2+ site, Hg2+ is bonded to four S2- atoms to form corner-sharing HgS4 tetrahedra. There are one shorter (2.61 Å) and three longer (2.62 Å) Hg–S bond lengths. In the fourteenth Hg2+ site, Hg2+ is bonded to four S2- atoms to form corner-sharing HgS4 tetrahedra. There are a spread of Hg–S bond distances ranging from 2.60–2.64 Å. In the fifteenth Hg2+ site, Hg2+ is bonded to four S2- atoms to form corner-sharing HgS4 tetrahedra. There are a spread of Hg–S bond distances ranging from 2.60–2.63 Å. There are ten inequivalent As2+ sites. In the first As2+ site, As2+ is bonded in a distorted T-shaped geometry to three S2- atoms. All As–S bond lengths are 2.31 Å. In the second As2+ site, As2+ is bonded in a distorted T-shaped geometry to three S2- atoms. All As–S bond lengths are 2.31 Å. In the third As2+ site, As2+ is bonded in a distorted T-shaped geometry to three S2- atoms. All As–S bond lengths are 2.32 Å. In the fourth As2+ site, As2+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.31 Å) and one longer (2.32 Å) As–S bond lengths. In the fifth As2+ site, As2+ is bonded in a distorted T-shaped geometry to three S2- atoms. All As–S bond lengths are 2.31 Å. In the sixth As2+ site, As2+ is bonded in a distorted T-shaped geometry to three S2- atoms. All As–S bond lengths are 2.31 Å. In the seventh As2+ site, As2+ is bonded in a distorted T-shaped geometry to three S2- atoms. All As–S bond lengths are 2.32 Å. In the eighth As2+ site, As2+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.31 Å) and one longer (2.32 Å) As–S bond lengths. In the ninth As2+ site, As2+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.31 Å) and one longer (2.32 Å) As–S bond lengths. In the tenth As2+ site, As2+ is bonded in a distorted T-shaped geometry to three S2- atoms. All As–S bond lengths are 2.31 Å. There are thirty-three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one As2+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one As2+ atom. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one As2+ atom. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one As2+ atom. In the fifth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one As2+ atom. In the sixth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one As2+ atom. In the seventh S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one As2+ atom. In the eighth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one As2+ atom. In the ninth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one As2+ atom. The S–Hg bond length is 2.61 Å. In the tenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one As2+ atom. In the eleventh S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one As2+ atom. The S–Hg bond length is 2.61 Å. The S–As bond length is 2.31 Å. In the twelfth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one As2+ atom. In the thirteenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one As2+ atom. In the fourteenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one As2+ atom. In the fifteenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one As2+ atom. The S–Hg bond length is 2.62 Å. In the sixteenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one As2+ atom. In the seventeenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one As2+ atom. In the eighteenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one As2+ atom. The S–As bond length is 2.31 Å. In the nineteenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one As2+ atom. In the twentieth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one As2+ atom. In the twenty-first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one As2+ atom. In the twenty-second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one As2+ atom. The S–Hg bond length is 2.63 Å. The S–As bond length is 2.31 Å. In the twenty-third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one As2+ atom. The S–As bond length is 2.31 Å. In the twenty-fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one As2+ atom. In the twenty-fifth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one As2+ atom. In the twenty-sixth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one As2+ atom. In the twenty-seventh S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Hg2+ and one As2+ atom. In the twenty-eighth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one As2+ atom. In the twenty-ninth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Hg2+ and one As2+ atom. In the thirtieth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one As2+ atom. In the thirty-first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one As2+ atom. In the thirty-second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one As2+ atom. In the thirty-third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one As2+ atom.