Materials Data on Co3Ag(AsO4)3 by Materials Project

Abstract

Co3Ag(AsO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six AsO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.03–2.17 Å. In the second Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six AsO4 tetrahedra and edges with two CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–2.11 Å. Ag1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.38 Å) and two longer (2.48 Å) Ag–O bond lengths. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There is two shorter (1.73 Å) and two longer (1.74 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 six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 43–63°. There are a spread of As–O bond distances ranging from 1.67–1.76 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Co+2.67+ and one As5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Co+2.67+ and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Co+2.67+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co+2.67+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co+2.67+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Co+2.67+, two equivalent Ag1+, and one As5+ atom.