Materials Data on CsNb3(PO5)3 by Materials Project

CsNb3P3O15 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Cs1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.86–3.24 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 0–25°. There are a spread of Nb–O bond distances ranging from 1.93–2.18 Å. In the second Nb+4.67+ site, Nb+4.67+ is bonded to five O2- atoms to form NbO5 trigonal bipyramids that share a cornercorner with one NbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Nb–O bond distances ranging from 1.80–2.03 Å. In the third Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with three PO4 tetrahedra, and a cornercorner with one NbO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 25°. There are a spread of Nb–O bond distances ranging from 1.75–2.21 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 three NbO6 octahedra and a cornercorner with one NbO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 11–33°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NbO6 octahedra and a cornercorner with one NbO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 11–39°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two equivalent NbO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 24°. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Nb+4.67+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two Nb+4.67+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb+4.67+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.67+ atoms. In the sixth 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 seventh O2- site, O2- is bonded in a distorted linear geometry to one Nb+4.67+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Nb+4.67+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.67+ and one P5+ atom. In the eleventh 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 twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb+4.67+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb+4.67+ and one P5+ atom.