Materials Data on K3Ag2(PO4)5 by Materials Project

Abstract

K3Ag2(PO4)5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.79–2.96 Å. In the second K site, K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.65–3.26 Å. In the third K site, K is bonded in a distorted square co-planar geometry to four O atoms. There are a spread of K–O bond distances ranging from 2.53–3.07 Å. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ag–O bond distances ranging from 2.23–2.78 Å. In the second Ag site, Ag is bonded to six O atoms to form AgO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Ag–O bond distances ranging from 2.04–2.54 Å. There are five inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AgO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent AgO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the third P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.65 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AgO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AgO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.48–1.64 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one K, two equivalent Ag, and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to two P atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one K and two P atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent K, one Ag, and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one K, two Ag, and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent K, one Ag, and one P atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one K and two P atoms. In the eighth O site, O is bonded in a distorted single-bond geometry to two K, one Ag, and one P atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one P atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one K and two P atoms. In the eleventh O site, O is bonded in a 1-coordinate geometry to one K, two Ag, and one P atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one K, one Ag, and one P atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one K and one P atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the sixteenth O site, O is bonded in a single-bond geometry to one Ag atom. In the seventeenth O site, O is bonded in a distorted water-like geometry to two K and one O atom. The O–O bond length is 1.25 Å. In the eighteenth O site, O is bonded in an L-shaped geometry to one K and one O atom. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. The O–O bond length is 1.23 Å. In the twentieth O site, O is bonded in a single-bond geometry to one O atom.