DOI: 10.17188/1713674
title: Materials Data on CuAg64Hg3(As4S15)4 by Materials Project

description: Ag64CuHg3(As4S15)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixty-four inequivalent Ag sites. In the first Ag site, Ag is bonded in a 3-coordinate geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.51–3.13 Å. In the second Ag site, Ag is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.51–2.98 Å. In the third Ag site, Ag is bonded in a distorted trigonal planar geometry to three S atoms. There are a spread of Ag–S bond distances ranging from 2.48–2.61 Å. In the fourth Ag site, Ag is bonded in a distorted trigonal planar geometry to three S atoms. There are a spread of Ag–S bond distances ranging from 2.48–2.61 Å. In the fifth Ag site, Ag is bonded in a distorted trigonal planar geometry to three S atoms. There are a spread of Ag–S bond distances ranging from 2.55–2.58 Å. In the sixth Ag site, Ag is bonded in a distorted trigonal planar geometry to three S atoms. There are a spread of Ag–S bond distances ranging from 2.56–2.58 Å. In the seventh Ag site, Ag is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.53–2.76 Å. In the eighth Ag site, Ag is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.52–2.77 Å. In the ninth Ag site, Ag is bonded in a distorted linear geometry to two S atoms. There are one shorter (2.49 Å) and one longer (2.50 Å) Ag–S bond lengths. In the tenth Ag site, Ag is bonded in a distorted linear geometry to two S atoms. Both Ag–S bond lengths are 2.49 Å. In the eleventh Ag site, Ag is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.52–2.85 Å. In the twelfth Ag site, Ag is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.52–2.84 Å. In the thirteenth Ag site, Ag is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.54–2.81 Å. In the fourteenth Ag site, Ag is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.55–2.82 Å. In the fifteenth Ag site, Ag is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Ag–S bond distances ranging from 2.49–2.64 Å. In the sixteenth Ag site, Ag is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Ag–S bond distances ranging from 2.49–2.64 Å. In the seventeenth Ag site, Ag is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Ag–S bond distances ranging from 2.49–2.61 Å. In the eighteenth Ag site, Ag is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Ag–S bond distances ranging from 2.49–2.62 Å. In the nineteenth Ag site, Ag is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Ag–S bond distances ranging from 2.50–2.63 Å. In the twentieth Ag site, Ag is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Ag–S bond distances ranging from 2.50–2.63 Å. In the twenty-first Ag site, Ag is bonded in a distorted trigonal non-coplanar geometry to three S atoms. There are a spread of Ag–S bond distances ranging from 2.53–2.60 Å. In the twenty-second Ag site, Ag is bonded in a 3-coordinate geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.51–3.07 Å. In the twenty-third Ag site, Ag is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.56–2.85 Å. In the twenty-fourth Ag site, Ag is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.55–2.82 Å. In the twenty-fifth Ag site, Ag is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.55–2.97 Å. In the twenty-sixth Ag site, Ag is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.56–2.92 Å. In the twenty-seventh Ag site, Ag is bonded in a 2-coordinate geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.56–2.96 Å. In the twenty-eighth Ag site, Ag is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Ag–S bond distances ranging from 2.53–2.59 Å. In the twenty-ninth Ag site, Ag is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Ag–S bond distances ranging from 2.53–2.59 Å. In the thirtieth Ag site, Ag is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.59–2.83 Å. In the thirty-first Ag site, Ag is bonded in a distorted linear geometry to three S atoms. There are a spread of Ag–S bond distances ranging from 2.49–3.14 Å. In the thirty-second Ag site, Ag is bonded in a distorted tetrahedral geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.55–2.71 Å. In the thirty-third Ag site, Ag is bonded in a distorted tetrahedral geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.55–2.71 Å. In the thirty-fourth Ag site, Ag is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.52–2.86 Å. In the thirty-fifth Ag site, Ag is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.52–2.88 Å. In the thirty-sixth Ag site, Ag is bonded in a distorted linear geometry to two S atoms. Both Ag–S bond lengths are 2.49 Å. In the thirty-seventh Ag site, Ag is bonded in a distorted trigonal planar geometry to three S atoms. There are a spread of Ag–S bond distances ranging from 2.48–2.57 Å. In the thirty-eighth Ag site, Ag is bonded in a distorted trigonal planar geometry to three S atoms. There are a spread of Ag–S bond distances ranging from 2.48–2.57 Å. In the thirty-ninth Ag site, Ag is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.58–2.83 Å. In the fortieth Ag site, Ag is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.55–2.77 Å. In the forty-first Ag site, Ag is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.53–2.82 Å. In the forty-second Ag site, Ag is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.50–2.89 Å. In the forty-third Ag site, Ag is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.56–2.90 Å. In the forty-fourth Ag site, Ag is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.54–2.83 Å. In the forty-fifth Ag site, Ag is bonded in a distorted trigonal planar geometry to three S atoms. There are a spread of Ag–S bond distances ranging from 2.48–2.57 Å. In the forty-sixth Ag site, Ag is bonded in a distorted trigonal planar geometry to one As and three S atoms. The Ag–As bond length is 3.20 Å. There are a spread of Ag–S bond distances ranging from 2.48–2.57 Å. In the forty-seventh Ag site, Ag is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.50–3.07 Å. In the forty-eighth Ag site, Ag is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.50–2.99 Å. In the forty-ninth Ag site, Ag is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Ag–S bond distances ranging from 2.51–2.62 Å. In the fiftieth Ag site, Ag is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Ag–S bond distances ranging from 2.52–2.62 Å. In the fifty-first Ag site, Ag is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.54–2.73 Å. In the fifty-second Ag site, Ag is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.51–2.79 Å. In the fifty-third Ag site, Ag is bonded in a 3-coordinate geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.50–3.08 Å. In the fifty-fourth Ag site, Ag is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.50–3.05 Å. In the fifty-fifth Ag site, Ag is bonded in a distorted trigonal planar geometry to three S atoms. There are a spread of Ag–S bond distances ranging from 2.48–2.59 Å. In the fifty-sixth Ag site, Ag is bonded in a distorted trigonal planar geometry to three S atoms. There are a spread of Ag–S bond distances ranging from 2.49–2.58 Å. In the fifty-seventh Ag site, Ag is bonded in a distorted trigonal planar geometry to three S atoms. There are a spread of Ag–S bond distances ranging from 2.48–2.56 Å. In the fifty-eighth Ag site, Ag is bonded in a distorted trigonal planar geometry to three S atoms. There are a spread of Ag–S bond distances ranging from 2.48–2.56 Å. In the fifty-ninth Ag site, Ag is bonded in a 3-coordinate geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.50–3.14 Å. In the sixtieth Ag site, Ag is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.50–3.03 Å. In the sixty-first Ag site, Ag is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.52–2.93 Å. In the sixty-second Ag site, Ag is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.52–2.93 Å. In the sixty-third Ag site, Ag is bonded in a distorted trigonal planar geometry to three S atoms. There are a spread of Ag–S bond distances ranging from 2.53–2.62 Å. In the sixty-fourth Ag site, Ag is bonded in a distorted trigonal planar geometry to three S atoms. There are a spread of Ag–S bond distances ranging from 2.54–2.61 Å. Cu is bonded in a linear geometry to two S atoms. There are one shorter (2.21 Å) and one longer (2.22 Å) Cu–S bond lengths. There are three inequivalent Hg sites. In the first Hg site, Hg is bonded in a linear geometry to two S atoms. Both Hg–S bond lengths are 2.45 Å. In the second Hg site, Hg is bonded in a linear geometry to two S atoms. Both Hg–S bond lengths are 2.45 Å. In the third Hg site, Hg is bonded in a linear geometry to two S atoms. Both Hg–S bond lengths are 2.45 Å. There are sixteen inequivalent As sites. In the first As site, As is bonded in a 3-coordinate geometry to three S atoms. There are one shorter (2.28 Å) and two longer (2.29 Å) As–S bond lengths. In the second As site, As is bonded in a 3-coordinate geometry to three S atoms. There are two shorter (2.28 Å) and one longer (2.29 Å) As–S bond lengths. In the third As site, As is bonded in a distorted trigonal non-coplanar geometry to three S atoms. All As–S bond lengths are 2.28 Å. In the fourth As site, As is bonded in a distorted trigonal non-coplanar geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.27–2.29 Å. In the fifth As site, As is bonded in a 3-coordinate geometry to three S atoms. There are two shorter (2.28 Å) and one longer (2.29 Å) As–S bond lengths. In the sixth As site, As is bonded in a 4-coordinate geometry to one Ag and three S atoms. There are two shorter (2.28 Å) and one longer (2.29 Å) As–S bond lengths. In the seventh As site, As is bonded in a distorted trigonal non-coplanar geometry to three S atoms. All As–S bond lengths are 2.28 Å. In the eighth As site, As is bonded in a distorted trigonal non-coplanar geometry to three S atoms. All As–S bond lengths are 2.28 Å. In the ninth As site, As is bonded in a 3-coordinate geometry to three S atoms. All As–S bond lengths are 2.29 Å. In the tenth As site, As i