Materials Data on Al2CoP3NO14 by Materials Project

Abstract

(CoAl2P3O14)2N2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four ammonia molecules and one CoAl2P3O14 framework. In the CoAl2P3O14 framework, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent PO4 tetrahedra, corners with two equivalent AlO5 trigonal bipyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.90–2.21 Å. Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share a cornercorner with one CoO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Al–O bond distances ranging from 1.78–2.01 Å. There are two 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 CoO6 octahedra and corners with three equivalent AlO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent AlO5 trigonal bipyramids and an edgeedge with one CoO6 octahedra. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+, one Al3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Co2+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom.