Materials Data on ZnAg(PO3)3 by Materials Project
ZnAg(PO3)3 crystallizes in the orthorhombic Pcca space group. The structure is three-dimensional. Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.38–2.77 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.09–2.15 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.19 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two ZnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–46°. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ag1+, one Zn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+, one Zn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+, one Zn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+, one Zn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Ag1+, one Zn2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Ag1+, one Zn2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.