DOI: 10.17188/1284396
title: Materials Data on K2Nb6Ag(PO8)3 by Materials Project

description: K2Nb6Ag(PO8)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.97–3.42 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–35°. There are a spread of Nb–O bond distances ranging from 1.87–2.16 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–37°. There are a spread of Nb–O bond distances ranging from 1.87–2.14 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–37°. There are a spread of Nb–O bond distances ranging from 1.88–2.15 Å. Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.52–2.56 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+, one Ag1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Nb5+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Nb5+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Nb5+, one Ag1+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Nb5+, one Ag1+, and one P5+ atom.