Materials Data on Ag3Te(PO7)2 by Materials Project

Abstract

Ag3Te(PO7)2 crystallizes in the trigonal P312 space group. The structure is three-dimensional. there are two inequivalent Ag sites. In the first Ag site, Ag is bonded to six O atoms to form distorted AgO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent AgO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ag–O bond distances ranging from 2.16–2.42 Å. In the second Ag site, Ag is bonded to six O atoms to form distorted AgO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent AgO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ag–O bond distances ranging from 2.15–2.42 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with six AgO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There is three shorter (1.54 Å) and one longer (1.58 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with six AgO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There is three shorter (1.54 Å) and one longer (1.58 Å) P–O bond length. There are two inequivalent Te sites. In the first Te site, Te is bonded to six equivalent O atoms to form distorted TeO6 octahedra that share corners with six equivalent AgO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Te–O bond lengths are 1.95 Å. In the second Te site, Te is bonded to six equivalent O atoms to form distorted TeO6 octahedra that share corners with six equivalent AgO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Te–O bond lengths are 1.96 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ag and one P atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ag and one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Ag and one Te atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Ag and one Te atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Ag and one P atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Ag and one P atom.