Materials Data on CsNb3(PO5)3 by Materials Project

Abstract

CsNb3P3O15 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.09–3.71 Å. There are three inequivalent Nb+4.67+ sites. In the first Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two NbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Nb–O bond distances ranging from 1.90–2.09 Å. In the second Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two NbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–24°. There are a spread of Nb–O bond distances ranging from 1.91–2.08 Å. In the third Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two NbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–24°. There are a spread of Nb–O bond distances ranging from 1.93–2.12 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 four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 4–32°. 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 9–36°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the third 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 36–41°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Nb+4.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Nb+4.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb+4.67+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Nb+4.67+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Nb+4.67+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Cs1+, one Nb+4.67+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Nb+4.67+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cs1+ and two Nb+4.67+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb+4.67+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Nb+4.67+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a linear geometry to two Nb+4.67+ atoms.