Materials Data on Ba2P6O17 by Materials Project

Abstract

Ba2P6O17 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one BaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.59–2.86 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 a cornercorner with one BaO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BaO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–42°. There are a spread of P–O bond distances ranging from 1.49–1.65 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent BaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–54°. There are a spread of P–O bond distances ranging from 1.49–1.66 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.