Materials Data on Nd6N8O33 by Materials Project

Abstract

Nd6N8O33 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.64 Å. In the second Nd site, Nd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.60 Å. In the third Nd site, Nd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Nd–O bond distances ranging from 2.39–3.04 Å. There are four inequivalent N sites. In the first 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 1.24–1.27 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.25 Å) and two longer (1.27 Å) N–O bond length. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. All N–O bond lengths are 1.27 Å. In the fourth 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 1.23–1.29 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Nd atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and one N atom. 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 single-bond geometry to one Nd and one N atom. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Nd atoms. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Nd atoms. In the seventh O site, O is bonded in a distorted L-shaped geometry to one Nd and one N atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Nd and one N atom. In the ninth O site, O is bonded in a trigonal non-coplanar geometry to three Nd atoms. In the tenth O site, O is bonded in a single-bond geometry to one N atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Nd and one N atom. In the twelfth O site, O is bonded in a distorted linear geometry to two equivalent Nd atoms. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one N atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one Nd and one N atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one Nd and one N atom. In the sixteenth O site, O is bonded in a distorted L-shaped geometry to one Nd and one N atom. In the seventeenth O site, O is bonded in a distorted water-like geometry to one Nd and one N atom.