Materials Data on Y3AgO5 by Materials Project
Y3AgO5 is Aluminum carbonitride-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.44 Å. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.21–2.53 Å. In the third Y3+ site, Y3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Y–O bond distances ranging from 2.18–2.55 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a tetrahedral geometry to four O2- atoms. There are one shorter (2.29 Å) and three longer (2.33 Å) Ag–O bond lengths. In the second Ag1+ site, Ag1+ is bonded in a tetrahedral geometry to four O2- atoms. There are one shorter (2.14 Å) and three longer (2.22 Å) Ag–O bond lengths. In the third Ag1+ site, Ag1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are one shorter (2.27 Å) and three longer (2.31 Å) Ag–O bond lengths. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Y3+ and one Ag1+ atom to form OY3Ag trigonal pyramids that share corners with three equivalent OY6 octahedra and corners with twelve OY3Ag tetrahedra. The corner-sharing octahedral tilt angles are 48°. In the second O2- site, O2- is bonded to three equivalent Y3+ and one Ag1+ atom to form distorted OY3Ag tetrahedra that share corners with twelve OY3Ag tetrahedra and a faceface with one OY6 octahedra. In the third O2- site, O2- is bonded to three equivalent Y3+ and one Ag1+ atom to form corner-sharing OY3Ag trigonal pyramids. In the fourth O2- site, O2- is bonded to six Y3+ atoms to form a mixture of distorted face and corner-sharing OY6 octahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Y3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Y3+ atoms. In the seventh O2- site, O2- is bonded to three Y3+ and one Ag1+ atom to form distorted OY3Ag tetrahedra that share corners with two equivalent OY6 octahedra, corners with ten OY3Ag tetrahedra, and corners with two OY3Ag trigonal pyramids. The corner-sharing octahedral tilt angles are 55°. In the eighth O2- site, O2- is bonded to three Y3+ and one Ag1+ atom to form OY3Ag tetrahedra that share a cornercorner with one OY6 octahedra, corners with nine OY3Ag tetrahedra, and corners with three OY3Ag trigonal pyramids. The corner-sharing octahedral tilt angles are 43°. In the ninth O2- site, O2- is bonded to three Y3+ and one Ag1+ atom to form distorted OY3Ag tetrahedra that share corners with nine OY3Ag tetrahedra, corners with three OY3Ag trigonal pyramids, and a faceface with one OY6 octahedra.