Materials Data on CaYP7O20 by Materials Project

Abstract

CaYP7O20 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.29–2.36 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.24–2.28 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent YO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–16°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 28°. There is two shorter (1.48 Å) and two longer (1.66 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of P–O bond distances ranging from 1.47–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one YO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–18°. There are a spread of P–O bond distances ranging from 1.48–1.65 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.