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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cu4Ag(AsO4)3 by Materials Project

AgCu4(AsO4)3 is Esseneite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ag1+ is bonded to eight O2- atoms to form distorted AgO8 hexagonal bipyramids that share corners with two equivalent AsO4 tetrahedra, edges with two equivalent AgO8 hexagonal bipyramids, edges with four equivalent CuO6 octahedra, and edges with three AsO4 tetrahedra. There are a spread of Ag–O bond distances ranging from 2.49–2.78 Å. There are three 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, edges with two equivalent AgO8 hexagonal bipyramids, and an edgeedge with one CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.61 Å. In the second Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.61 Å. In the third Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.91 Å) and two longer (1.94 Å) Cu–O bond length. There are two 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 AgO8 hexagonal bipyramid, corners with four equivalent CuO6 octahedra, and an edgeedge with one AgO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 42–58°. There is three shorter (1.73 Å) and one longer (1.76 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CuO6 octahedra and an edgeedge with one AgO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 58–61°. There is two shorter (1.71 Å) and two longer (1.79 Å) As–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+, two Cu2+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cu2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ag1+, two Cu2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ag1+, one Cu2+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuAg(AsO4)2 by Materials Project

AgCu(AsO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ag3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.17–2.83 Å. Cu3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.85 Å) and three longer (1.90 Å) Cu–O bond length. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.71–1.77 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 1.69–1.77 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag3+ and one As5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag3+, one Cu3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag3+, one Cu3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Ag3+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ag3+, one Cu3+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Ag3+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag3+ and one As5+ atom.

36 MATERIALS SCIENCE↗