Materials Data on Gd2P4O13 by Materials Project

Abstract

Gd2P4O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one GdO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.23–2.46 Å. In the second Gd3+ site, Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one GdO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.23–2.44 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 four GdO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–57°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two GdO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–41°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two GdO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–33°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four GdO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–55°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Gd3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Gd3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one P5+ atom.