Materials Data on CuAg5As3O11 by Materials Project

Ag5CuAs3O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.40–2.99 Å. In the second Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.32–2.70 Å. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.30–2.62 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.41–3.04 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.39–2.54 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.60 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (1.97 Å) Cu–O bond length. There are three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one CuO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of As–O bond distances ranging from 1.70–1.82 Å. In the second As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.72–1.76 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent CuO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of As–O bond distances ranging from 1.70–1.81 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ag1+ and one As5+ atom to form distorted corner-sharing OAg3As tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+, one Cu2+, and one As5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ag1+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+, one Cu2+, and one As5+ atom. In the fifth O2- site, O2- is bonded to two Ag1+, one Cu2+, and one As5+ atom to form distorted corner-sharing OCuAg2As tetrahedra. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ag1+ and two As5+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Ag1+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Ag1+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Ag1+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ag1+, one Cu2+, and one As5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+, one Cu2+, and one As5+ atom.