DOI: 10.17188/1263435
title: Materials Data on Cu29(Ag6As7)2 by Materials Project

description: Cu29(Ag6As7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 10-coordinate geometry to four Ag1+, two Cu+1.03+, and four As3- atoms. There are a spread of Ag–Ag bond distances ranging from 2.96–3.01 Å. There are one shorter (2.83 Å) and one longer (2.85 Å) Ag–Cu bond lengths. There are a spread of Ag–As bond distances ranging from 2.92–3.08 Å. In the second Ag1+ site, Ag1+ is bonded in a 10-coordinate geometry to four Ag1+, two Cu+1.03+, and four As3- atoms. There are a spread of Ag–Ag bond distances ranging from 2.96–2.99 Å. There are one shorter (2.84 Å) and one longer (2.85 Å) Ag–Cu bond lengths. There are a spread of Ag–As bond distances ranging from 2.93–3.05 Å. In the third Ag1+ site, Ag1+ is bonded in a 12-coordinate geometry to four Ag1+, four Cu+1.03+, and four As3- atoms. There are a spread of Ag–Ag bond distances ranging from 2.96–3.02 Å. There are a spread of Ag–Cu bond distances ranging from 2.83–2.99 Å. There are a spread of Ag–As bond distances ranging from 2.91–3.27 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 10-coordinate geometry to four Ag1+, two Cu+1.03+, and four As3- atoms. There are one shorter (2.98 Å) and one longer (3.01 Å) Ag–Ag bond lengths. There are one shorter (2.84 Å) and one longer (2.86 Å) Ag–Cu bond lengths. There are a spread of Ag–As bond distances ranging from 2.94–3.09 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 11-coordinate geometry to four Ag1+, three Cu+1.03+, and four As3- atoms. There are one shorter (2.99 Å) and two longer (3.01 Å) Ag–Ag bond lengths. There are a spread of Ag–Cu bond distances ranging from 2.79–2.93 Å. There are a spread of Ag–As bond distances ranging from 2.93–3.22 Å. In the sixth Ag1+ site, Ag1+ is bonded to four Ag1+, four Cu+1.03+, and four As3- atoms to form distorted AgCu4Ag4As4 cuboctahedra that share corners with eight CuAs4 tetrahedra, edges with four CuAs4 tetrahedra, and faces with three AgCu4Ag4As4 cuboctahedra. There are a spread of Ag–Ag bond distances ranging from 3.00–3.02 Å. There are a spread of Ag–Cu bond distances ranging from 2.77–2.83 Å. There are a spread of Ag–As bond distances ranging from 3.08–3.22 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 12-coordinate geometry to four Ag1+, four Cu+1.03+, and four As3- atoms. There are a spread of Ag–Ag bond distances ranging from 2.95–3.03 Å. There are a spread of Ag–Cu bond distances ranging from 2.80–2.98 Å. There are a spread of Ag–As bond distances ranging from 2.91–3.25 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 12-coordinate geometry to four Ag1+, four Cu+1.03+, and four As3- atoms. There are a spread of Ag–Ag bond distances ranging from 2.99–3.02 Å. There are a spread of Ag–Cu bond distances ranging from 2.78–2.91 Å. There are a spread of Ag–As bond distances ranging from 3.07–3.20 Å. In the ninth Ag1+ site, Ag1+ is bonded to four Ag1+, four Cu+1.03+, and four As3- atoms to form distorted AgCu4Ag4As4 cuboctahedra that share corners with three AgCu4Ag4As4 cuboctahedra, corners with ten CuAgAs4 tetrahedra, edges with four CuAs4 tetrahedra, and faces with two AgCu4Ag4As4 cuboctahedra. There are two shorter (2.98 Å) and one longer (3.01 Å) Ag–Ag bond lengths. There are a spread of Ag–Cu bond distances ranging from 2.78–2.90 Å. There are a spread of Ag–As bond distances ranging from 3.07–3.20 Å. In the tenth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to four Ag1+, three Cu+1.03+, and four As3- atoms. There are one shorter (2.99 Å) and two longer (3.00 Å) Ag–Ag bond lengths. There are two shorter (2.82 Å) and one longer (2.93 Å) Ag–Cu bond lengths. There are a spread of Ag–As bond distances ranging from 2.94–3.12 Å. In the eleventh Ag1+ site, Ag1+ is bonded in a 12-coordinate geometry to four Ag1+, four Cu+1.03+, and four As3- atoms. There are two shorter (3.00 Å) and one longer (3.01 Å) Ag–Ag bond lengths. There are a spread of Ag–Cu bond distances ranging from 2.79–2.91 Å. There are a spread of Ag–As bond distances ranging from 3.07–3.21 Å. In the twelfth Ag1+ site, Ag1+ is bonded to four Ag1+, four Cu+1.03+, and four As3- atoms to form distorted AgCu4Ag4As4 cuboctahedra that share corners with three AgCu4Ag4As4 cuboctahedra, corners with eight CuAgAs4 tetrahedra, edges with four CuAs4 tetrahedra, and faces with three AgCu4Ag4As4 cuboctahedra. The Ag–Ag bond length is 3.00 Å. There are two shorter (2.79 Å) and two longer (2.82 Å) Ag–Cu bond lengths. There are a spread of Ag–As bond distances ranging from 3.09–3.24 Å. In the thirteenth Ag1+ site, Ag1+ is bonded to four Ag1+, four Cu+1.03+, and four As3- atoms to form distorted AgCu4Ag4As4 cuboctahedra that share corners with two AgCu4Ag4As4 cuboctahedra, corners with nine CuAs4 tetrahedra, edges with four CuAs4 tetrahedra, and faces with two AgCu4Ag4As4 cuboctahedra. The Ag–Ag bond length is 2.97 Å. There are a spread of Ag–Cu bond distances ranging from 2.78–2.83 Å. There are a spread of Ag–As bond distances ranging from 3.10–3.26 Å. In the fourteenth Ag1+ site, Ag1+ is bonded to four Ag1+, four Cu+1.03+, and four As3- atoms to form distorted AgCu4Ag4As4 cuboctahedra that share a cornercorner with one AgCu4Ag4As4 cuboctahedra, corners with eight CuAs4 tetrahedra, edges with four CuAs4 tetrahedra, and faces with three AgCu4Ag4As4 cuboctahedra. The Ag–Ag bond length is 3.00 Å. There are a spread of Ag–Cu bond distances ranging from 2.77–2.87 Å. There are a spread of Ag–As bond distances ranging from 3.05–3.22 Å. In the fifteenth Ag1+ site, Ag1+ is bonded in a 12-coordinate geometry to four Ag1+, four Cu+1.03+, and four As3- atoms. The Ag–Ag bond length is 3.02 Å. There are a spread of Ag–Cu bond distances ranging from 2.84–2.99 Å. There are a spread of Ag–As bond distances ranging from 2.92–3.28 Å. In the sixteenth Ag1+ site, Ag1+ is bonded to four Ag1+, four Cu+1.03+, and four As3- atoms to form distorted AgCu4Ag4As4 cuboctahedra that share corners with two equivalent AgCu4Ag4As4 cuboctahedra, corners with eight CuAs4 tetrahedra, edges with four CuAs4 tetrahedra, and faces with three AgCu4Ag4As4 cuboctahedra. There are a spread of Ag–Cu bond distances ranging from 2.78–2.86 Å. There are a spread of Ag–As bond distances ranging from 3.05–3.25 Å. In the seventeenth Ag1+ site, Ag1+ is bonded to four Ag1+, four Cu+1.03+, and four As3- atoms to form distorted AgCu4Ag4As4 cuboctahedra that share corners with three AgCu4Ag4As4 cuboctahedra, corners with nine CuAgAs4 tetrahedra, edges with four CuAs4 tetrahedra, and faces with two AgCu4Ag4As4 cuboctahedra. There are a spread of Ag–Cu bond distances ranging from 2.78–2.83 Å. There are a spread of Ag–As bond distances ranging from 3.09–3.25 Å. In the eighteenth Ag1+ site, Ag1+ is bonded to four Ag1+, four Cu+1.03+, and four As3- atoms to form distorted AgCu4Ag4As4 cuboctahedra that share corners with five AgCu4Ag4As4 cuboctahedra, corners with ten CuAgAs4 tetrahedra, edges with four CuAs4 tetrahedra, and a faceface with one AgCu4Ag4As4 cuboctahedra. There are a spread of Ag–Ag bond distances ranging from 2.97–3.01 Å. There are a spread of Ag–Cu bond distances ranging from 2.82–2.89 Å. There are a spread of Ag–As bond distances ranging from 3.09–3.13 Å. In the nineteenth Ag1+ site, Ag1+ is bonded in a 10-coordinate geometry to four Ag1+, two Cu+1.03+, and four As3- atoms. There are one shorter (2.97 Å) and one longer (2.98 Å) Ag–Ag bond lengths. There are one shorter (2.83 Å) and one longer (2.84 Å) Ag–Cu bond lengths. There are a spread of Ag–As bond distances ranging from 2.93–2.97 Å. In the twentieth Ag1+ site, Ag1+ is bonded in a 10-coordinate geometry to four Ag1+, two Cu+1.03+, and four As3- atoms. The Ag–Ag bond length is 3.00 Å. Both Ag–Cu bond lengths are 2.84 Å. There are three shorter (2.97 Å) and one longer (2.99 Å) Ag–As bond lengths. In the twenty-first Ag1+ site, Ag1+ is bonded to four Ag1+, four Cu+1.03+, and four As3- atoms to form distorted AgCu4Ag4As4 cuboctahedra that share a cornercorner with one AgCu4Ag4As4 cuboctahedra, corners with nine CuAs4 tetrahedra, edges with four CuAs4 tetrahedra, and a faceface with one AgCu4Ag4As4 cuboctahedra. There are one shorter (2.98 Å) and one longer (3.02 Å) Ag–Ag bond lengths. There are a spread of Ag–Cu bond distances ranging from 2.77–2.83 Å. There are a spread of Ag–As bond distances ranging from 3.10–3.23 Å. In the twenty-second Ag1+ site, Ag1+ is bonded in a 12-coordinate geometry to four Ag1+, four Cu+1.03+, and four As3- atoms. There are a spread of Ag–Cu bond distances ranging from 2.84–2.99 Å. There are a spread of Ag–As bond distances ranging from 2.89–3.24 Å. In the twenty-third Ag1+ site, Ag1+ is bonded in a 12-coordinate geometry to four Ag1+, four Cu+1.03+, and four As3- atoms. There are a spread of Ag–Cu bond distances ranging from 2.78–2.83 Å. There are a spread of Ag–As bond distances ranging from 3.08–3.25 Å. In the twenty-fourth Ag1+ site, Ag1+ is bonded in a 10-coordinate geometry to four Ag1+, two Cu+1.03+, and four As3- atoms. Both Ag–Cu bond lengths are 2.84 Å. There are a spread of Ag–As bond distances ranging from 2.94–3.07 Å. There are fifty-eight inequivalent Cu+1.03+ sites. In the first Cu+1.03+ site, Cu+1.03+ is bonded to four As3- atoms to form distorted CuAs4 tetrahedra that share a cornercorner with one AgCu4Ag4As4 cuboctahedra, corners with ten CuAs4 tetrahedra, an edgeedge with one AgCu4Ag4As4 cuboctahedra, and edges with three CuAgAs4 tetrahedra. There are a spread of Cu–As bond distances ranging from 2.46–2.67 Å. In the second Cu+1.03+ site, Cu+1.03+ is bonded to four As3- atoms to form distorted CuAs4 tetrahedra that share corners with two AgCu4Ag4As4 cuboctahedra, corners with ten CuAs4 tetrahedra, an edgeedge with one AgCu4Ag4As4 cuboctahedra, and edges with three CuAgAs4 tetrahedra. There are a spread of Cu–As bond distances ranging from 2.48–2.65 Å. In the third Cu+1.03+ site, Cu+1.03+ is bonded to one Ag1+ and four As3- atoms to form distorted CuAgAs4 tetrahedra that share corners with two AgCu4Ag4As4 cuboctahedra, corners with ten CuAs4 tetrahedra, an edgeedge with one AgCu4Ag4As4 cuboctahedra, and edges with three CuAs4 tetrahedra. There are a spread of Cu–As bond distances ranging from 2.47–2.71 Å. In the fourth Cu+1.03+ site, Cu+1.03+ is bonded to one Ag1+ and four As3- atoms to form distorted CuAgAs4 tetrahedra that share corners with three AgCu4Ag4As4 cuboctahedra, corners with ten CuAs4 tetrahedra, an edgeedge with one AgCu4Ag4As4 cuboctahedra, and edges with three CuAs4 tetrahedra. There are a spread of Cu–As bond distances ranging from 2.47–2.72 Å. In the fifth Cu+1.03+ site, Cu+1.03+ is bonded to four As3- atoms to form distorted CuAs4 tetrahedra that share corners with two AgCu4Ag4As4 cuboctahedra, corners with ten CuAgAs4 tetrahedra, an edgeedge with one AgCu4Ag4As4 cuboctahedra, and edges with three CuAs4 tetrahedra. There are a spread of Cu–As bond distances ranging from 2.44–2.69 Å. In the sixth Cu+1.03+ site, Cu+1.03+ is bonded to one Ag1+ and four As3- atoms to form distorted CuAgAs4 tetrahedra that share corners with three AgCu4Ag4As4 cuboctahedra, corners with ten CuAgAs4 tetrahedra, and edges with three CuAs4 tetrahedra. There are a spread of Cu–As bond distances ranging from 2.46–2.72 Å. In the seventh Cu+1.03+ site, Cu+1.03+ is bonded to four As3- atoms to form CuAs4 tetrahedra that share a cornercorner with one AgCu4Ag4As4 cuboctahedra, corners with ten CuAs4 tetrahedra, an edgeedge with one AgCu4Ag4As4 cuboctahedra, and edges with three CuAgAs4 tetrahedra. There are a spread of Cu–As bond distances ranging from 2.46–2.65 Å. In the eighth Cu+1.03+ site, Cu+1.03+ is bonded to four As3- atoms to form distorted CuAs4 tetrahedra that share a cornercorner with one AgCu4Ag4As4 cuboctahedra, corners with ten CuAs4 tetrahedra, and edges with three CuAgAs4 tetrahedra. There are a spread of Cu–As bond distances ranging from 2.47–2.72 Å. In the ninth Cu+1.03+ site, Cu+1.03+ is bo