DOI: 10.17188/1685690
title: Materials Data on Ag16HgAs4S15 by Materials Project

description: Ag16HgAs4S15 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are thirty-four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are one shorter (2.56 Å) and two longer (2.57 Å) Ag–S bond lengths. In the second Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.48–2.60 Å. In the third Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.49–2.60 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.51–3.01 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.52–2.76 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.50–3.07 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.53–2.83 Å. In the eighth Ag1+ site, Ag1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.49–2.56 Å. In the ninth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.51–2.80 Å. In the tenth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.49–3.00 Å. In the eleventh Ag1+ site, Ag1+ is bonded in a linear geometry to four S2- atoms. There are two shorter (2.49 Å) and two longer (3.37 Å) Ag–S bond lengths. In the twelfth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.54–2.80 Å. In the thirteenth Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.54–2.62 Å. In the fourteenth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.51–2.94 Å. In the fifteenth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to four S2- atoms. There are two shorter (2.54 Å) and two longer (3.02 Å) Ag–S bond lengths. In the sixteenth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.51–3.03 Å. In the seventeenth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.52–2.62 Å. In the eighteenth Ag1+ site, Ag1+ is bonded in a distorted tetrahedral geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.54–2.72 Å. In the nineteenth Ag1+ site, Ag1+ is bonded in a distorted linear geometry to two S2- atoms. Both Ag–S bond lengths are 2.49 Å. In the twentieth Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.53–2.60 Å. In the twenty-first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.54–2.84 Å. In the twenty-second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.49–2.64 Å. In the twenty-third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.51–2.84 Å. In the twenty-fourth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.50–2.63 Å. In the twenty-fifth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.51–2.87 Å. In the twenty-sixth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.50–2.85 Å. In the twenty-seventh Ag1+ site, Ag1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.48–2.56 Å. In the twenty-eighth Ag1+ site, Ag1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.49–2.56 Å. In the twenty-ninth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.55–2.97 Å. In the thirtieth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.52–2.90 Å. In the thirty-first Ag1+ site, Ag1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.48–2.57 Å. In the thirty-second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.55–2.76 Å. In the thirty-third Ag1+ site, Ag1+ is bonded in a distorted linear geometry to two equivalent S2- atoms. Both Ag–S bond lengths are 2.50 Å. In the thirty-fourth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are two shorter (2.61 Å) and two longer (2.79 Å) Ag–S bond lengths. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two S2- atoms. Both Hg–S bond lengths are 2.46 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two S2- atoms. Both Hg–S bond lengths are 2.45 Å. There are eight inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.28 Å) and two longer (2.29 Å) As–S bond lengths. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.28 Å) and two longer (2.29 Å) As–S bond lengths. In the third As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.28 Å) and two longer (2.29 Å) As–S bond lengths. In the fourth As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. All As–S bond lengths are 2.28 Å. In the fifth As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.28 Å) and one longer (2.29 Å) As–S bond lengths. In the sixth As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. All As–S bond lengths are 2.28 Å. In the seventh As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. All As–S bond lengths are 2.28 Å. In the eighth As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. All As–S bond lengths are 2.28 Å. There are thirty-one inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ag1+ and one As3+ atom to form SAg3As tetrahedra that share corners with two SAg6 octahedra and corners with four SAg3As tetrahedra. The corner-sharing octahedra tilt angles range from 33–66°. In the second S2- site, S2- is bonded to six Ag1+ atoms to form corner-sharing SAg6 octahedra. In the third S2- site, S2- is bonded to three Ag1+ and one As3+ atom to form SAg3As tetrahedra that share corners with two SAg6 octahedra and corners with four SAg3As tetrahedra. The corner-sharing octahedra tilt angles range from 39–62°. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Ag1+ and one As3+ atom. In the fifth S2- site, S2- is bonded to three Ag1+ and one As3+ atom to form SAg3As tetrahedra that share corners with two SAg6 octahedra and corners with four SAg3As tetrahedra. The corner-sharing octahedra tilt angles range from 52–74°. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Ag1+ and one As3+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to three Ag1+ and one As3+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to three Ag1+ and one As3+ atom. In the ninth S2- site, S2- is bonded to three Ag1+ and one As3+ atom to form SAg3As tetrahedra that share corners with two SAg6 octahedra and corners with four SAg3As tetrahedra. The corner-sharing octahedra tilt angles range from 39–54°. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one As3+ atom. In the eleventh S2- site, S2- is bonded to three Ag1+ and one As3+ atom to form SAg3As tetrahedra that share corners with two SAg6 octahedra and corners with four SAg3As tetrahedra. The corner-sharing octahedra tilt angles range from 42–68°. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one As3+ atom. In the thirteenth S2- site, S2- is bonded in a 7-coordinate geometry to seven Ag1+ and one Hg2+ atom. In the fourteenth S2- site, S2- is bonded in a 7-coordinate geometry to six Ag1+ and one Hg2+ atom. In the fifteenth S2- site, S2- is bonded to three Ag1+ and one As3+ atom to form distorted corner-sharing SAg3As tetrahedra. In the sixteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one As3+ atom. In the seventeenth S2- site, S2- is bonded to six Ag1+ atoms to form distorted corner-sharing SAg6 octahedra. In the eighteenth S2- site, S2- is bonded to three Ag1+ and one As3+ atom to form SAg3As tetrahedra that share corners with two equivalent SAg6 octahedra and corners with five SAg3As tetrahedra. The corner-sharing octahedra tilt angles range from 50–64°. In the nineteenth S2- site, S2- is bonded to three Ag1+ and one As3+ atom to form SAg3As tetrahedra that share corners with two SAg6 octahedra and corners with four SAg3As tetrahedra. The corner-sharing octahedra tilt angles range from 52–72°. In the twentieth S2- site, S2- is bonded to three Ag1+ and one As3+ atom to form SAg3As tetrahedra that share corners with two SAg6 octahedra and corners with four SAg3As tetrahedra. The corner-sharing octahedra tilt angles range from 44–77°. In the twenty-first S2- site, S2- is bonded to three Ag1+ and one As3+ atom to form SAg3As tetrahedra that share corners with two SAg6 octahedra and corners with four SAg3As tetrahedra. The corner-sharing octahedra tilt angles range from 41–69°. In the twenty-second S2- site, S2- is bonded to six Ag1+ atoms to form distorted corner-sharing SAg6 octahedra. In the twenty-third S2- site, S2- is bonded to three Ag1+ and one As3+ atom to form SAg3As tetrahedra that share corners with two SAg6 octahedra and corners with four SAg3As tetrahedra. The corner-sharing octahedra tilt angles range from 37–61°. In the twenty-fourth S2- site, S2- is bonded to three Ag1+ and one As3+ atom to form SAg3As tetrahedra that share corners with two equivalent SAg6 octahedra and corners with four SAg3As tetrahedra. The corner-sharing octahedra tilt angles range from 37–72°. In the twenty-fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Ag1+ and one As3+ atom. In the twenty-sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Ag1+ and one As3+ atom. In the twenty-seventh S2- site, S2- is bonded in a 7-coordinate geometry to six Ag1+ and one Hg2+ atom. In the twenty-eighth S2- site, S2- is bonded in a 4-coordinate geometry to four Ag1+ and one As3+ atom. In the twenty-ninth S2- site, S2- is bonded to three Ag1+ and one As3+ atom to form SAg3As tetrahedra that share corners with two SAg6 octahedra and corners with five SAg3As tetrahedra. The corner-sharing octahedra tilt angles range from 58–72°. In the thirtieth S2- site, S2- is bonded in a 7-coordinate geometry to six Ag1+ and one Hg2+ atom. In the t