Materials Data on Ni3(P2O7)2 by Materials Project

Abstract

Ni3(P2O7)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Ni3(P2O7)2 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Ni+2.67+ sites. In the first Ni+2.67+ site, Ni+2.67+ is bonded to five O2- atoms to form NiO5 trigonal bipyramids that share corners with five PO4 tetrahedra and edges with two equivalent NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.00–2.07 Å. In the second Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.01–2.22 Å. In the third Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with two equivalent NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 2.06–2.22 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 NiO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one NiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 24–54°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NiO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three equivalent NiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one NiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni+2.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni+2.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Ni+2.67+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+2.67+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+2.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+2.67+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni+2.67+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni+2.67+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni+2.67+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni+2.67+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni+2.67+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.