Materials Data on ZnAg2P2O9 by Materials Project

Abstract

Ag2ZnP2O9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Ag3+ sites. In the first Ag3+ site, Ag3+ is bonded to six O2- atoms to form distorted AgO6 octahedra that share corners with two equivalent AgO6 octahedra, corners with four ZnO6 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Ag–O bond distances ranging from 2.05–2.24 Å. In the second Ag3+ site, Ag3+ is bonded to six O2- atoms to form distorted AgO6 octahedra that share corners with two equivalent AgO6 octahedra, corners with four ZnO6 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of Ag–O bond distances ranging from 2.05–2.27 Å. In the third Ag3+ site, Ag3+ is bonded to six O2- atoms to form distorted AgO6 octahedra that share corners with two equivalent AgO6 octahedra, corners with two equivalent ZnO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent AgO6 octahedra. The corner-sharing octahedra tilt angles range from 55–70°. There are a spread of Ag–O bond distances ranging from 2.03–2.61 Å. In the fourth Ag3+ site, Ag3+ is bonded to six O2- atoms to form distorted AgO6 octahedra that share corners with two equivalent AgO6 octahedra, corners with two equivalent ZnO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent AgO6 octahedra. The corner-sharing octahedra tilt angles range from 55–70°. There are a spread of Ag–O bond distances ranging from 2.03–2.62 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with six AgO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–70°. There are a spread of Zn–O bond distances ranging from 2.11–2.56 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with six AgO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–70°. There are a spread of Zn–O bond distances ranging from 2.09–2.57 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five AgO6 octahedra and an edgeedge with one ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 36–54°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five AgO6 octahedra and an edgeedge with one ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 36–54°. There are a spread of P–O bond distances ranging from 1.50–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AgO6 octahedra, corners with four ZnO6 octahedra, and an edgeedge with one AgO6 octahedra. The corner-sharing octahedra tilt angles range from 29–60°. There are a spread of P–O bond distances ranging from 1.55–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AgO6 octahedra, corners with four ZnO6 octahedra, and an edgeedge with one AgO6 octahedra. The corner-sharing octahedra tilt angles range from 28–60°. There are a spread of P–O bond distances ranging from 1.55–1.59 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ag3+, one Zn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ag3+, one Zn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ag3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ag3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Ag3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Ag3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ag3+, one Zn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag3+, one Zn2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag3+, one Zn2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag3+, one Zn2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Ag3+, one Zn2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ag3+, one Zn2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag3+ and one P5+ atom.