Materials Data on CuAg7As4ClO14 by Materials Project
Ag7CuAs4O14Cl crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are seven inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Ag–O bond distances ranging from 2.33–2.94 Å. The Ag–Cl bond length is 2.59 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.45 Å) and two longer (2.46 Å) Ag–O bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.41–3.04 Å. In the fourth Ag1+ site, Ag1+ is bonded to four O2- and one Cl1- atom to form distorted AgClO4 trigonal bipyramids that share corners with four AsO4 tetrahedra and an edgeedge with one CuO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.39–2.56 Å. The Ag–Cl bond length is 2.64 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Ag–O bond distances ranging from 2.44–2.54 Å. The Ag–Cl bond length is 2.84 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Ag–O bond distances ranging from 2.37–2.78 Å. The Ag–Cl bond length is 2.68 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Ag–O bond distances ranging from 2.47–3.15 Å. The Ag–Cl bond length is 2.74 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six AsO4 tetrahedra and an edgeedge with one AgClO4 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.94–2.38 Å. There are four inequivalent As5+ sites. In the first 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 octahedra tilt angles range from 49–63°. There are a spread of As–O bond distances ranging from 1.71–1.82 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one CuO6 octahedra, a cornercorner with one AsO4 tetrahedra, and a cornercorner with one AgClO4 trigonal bipyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of As–O bond distances ranging from 1.71–1.81 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, a cornercorner with one AsO4 tetrahedra, and a cornercorner with one AgClO4 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of As–O bond distances ranging from 1.70–1.83 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one CuO6 octahedra, a cornercorner with one AsO4 tetrahedra, and corners with two equivalent AgClO4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of As–O bond distances ranging from 1.70–1.80 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ag1+ and one As5+ atom. In the second O2- site, O2- is bonded to three Ag1+ and one As5+ atom to form distorted corner-sharing OAg3As tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Ag1+, one Cu2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar 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 4-coordinate geometry to two Ag1+, one Cu2+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ag1+ and two As5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ag1+ and two As5+ atoms. 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 2-coordinate geometry to two Ag1+, one Cu2+, and one As5+ atom. In the eleventh O2- site, O2- is bonded to three Ag1+ and one As5+ atom to form distorted corner-sharing OAg3As tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ag1+, one Cu2+, and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ag1+ and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Ag1+ and one As5+ atom. Cl1- is bonded in a 5-coordinate geometry to five Ag1+ atoms.