Materials Data on NaCaP2NO10 by Materials Project

Abstract

NaCaP2O9NO crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of four nitroxyl molecules and one NaCaP2O9 framework. In the NaCaP2O9 framework, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.26–2.72 Å. Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.44 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent CaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of P–O bond distances ranging from 1.51–1.68 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent CaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Na and one Ca atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one P atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one P atom. In the fourth O site, O is bonded in an L-shaped geometry to two equivalent Na atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Ca, and one P atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one P atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one P atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Ca and one P atom.