Materials Data on Ca(NO5)2 by Materials Project

Abstract

(CaN2O9)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two hydrogen peroxide molecules and two CaN2O9 clusters. In each CaN2O9 cluster, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.84 Å. There are two inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.22–1.30 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one N atom. In the second O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.30 Å) and one longer (1.31 Å) O–O bond length. In the third O site, O is bonded in an L-shaped geometry to one Ca and one O atom. In the fourth O site, O is bonded in an L-shaped geometry to one Ca and one N atom. In the fifth O site, O is bonded in an L-shaped geometry to one Ca and one N atom. In the sixth O site, O is bonded in a water-like geometry to one Ca and one O atom. In the seventh O site, O is bonded in a single-bond geometry to one N atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Ca and one N atom. In the ninth O site, O is bonded in a water-like geometry to one Ca and one N atom.