Materials Data on NdN3O13 by Materials Project

Abstract

NdN3O13 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four NdN3O13 clusters. Nd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.91 Å. There are three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.22 Å) and two longer (1.30 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 1.22–1.31 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.22 Å) and two longer (1.30 Å) N–O bond length. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Nd and one N atom. In the second O site, O is bonded in a distorted L-shaped geometry to one Nd and one O atom. The O–O bond length is 1.25 Å. In the third O site, O is bonded in a single-bond geometry to one N atom. In the fourth O site, O is bonded in a distorted L-shaped geometry to one Nd and one N atom. In the fifth O site, O is bonded in a distorted L-shaped geometry to one Nd and one N atom. In the sixth O site, O is bonded in a distorted L-shaped geometry to one Nd and one N atom. In the seventh O site, O is bonded in a distorted water-like geometry to one Nd and one N atom. In the eighth O site, O is bonded in a single-bond geometry to one N atom. In the ninth O site, O is bonded in a distorted L-shaped geometry to one Nd and one N atom. In the tenth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Nd and one O atom. In the twelfth O site, O is bonded in a single-bond geometry to one N atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to one Nd and one O atom.