DOI: 10.17188/1704831
title: Materials Data on Nd6H40N8O49 by Materials Project

description: Nd6N6H36O41(NO3)2(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four nitric acid molecules, four water molecules, and two Nd6N6H36O41 clusters. In each Nd6N6H36O41 cluster, there are three inequivalent Nd sites. In the first 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 2.42–2.72 Å. In the second Nd site, Nd is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Nd–O bond distances ranging from 2.46–2.95 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 2.40–2.75 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 are a spread of N–O bond distances ranging from 1.25–1.29 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.26 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. There is one shorter (1.24 Å) and two longer (1.28 Å) N–O bond length. There are eighteen inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the thirteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the seventeenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the eighteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are twenty-one 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 distorted single-bond geometry to one Nd and one N atom. In the third O site, O is bonded in a distorted single-bond geometry to one Nd and one N atom. In the fourth O site, O is bonded in a single-bond geometry to one N atom. In the fifth O site, O is bonded in an octahedral geometry to six Nd atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to three Nd and one H atom. In the seventh O site, O is bonded in a distorted single-bond geometry to three Nd and one H atom. In the eighth O site, O is bonded in a distorted single-bond geometry to three Nd and one H atom. In the ninth O site, O is bonded in a distorted single-bond geometry to three Nd and one H atom. In the tenth O site, O is bonded in a distorted water-like geometry to one Nd and two H atoms. In the eleventh O site, O is bonded in a water-like geometry to one Nd and two H atoms. In the twelfth O site, O is bonded in a water-like geometry to one Nd and two H atoms. In the thirteenth O site, O is bonded in a water-like geometry to one Nd and two H atoms. In the fourteenth O site, O is bonded in a water-like geometry to one Nd and two H atoms. In the fifteenth O site, O is bonded in a water-like geometry to one Nd and two H atoms. In the sixteenth O site, O is bonded in a water-like geometry to one Nd and two H atoms. In the seventeenth O site, O is bonded in a distorted single-bond geometry to one Nd and one N atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one Nd and one N atom. In the nineteenth O site, O is bonded in a single-bond geometry to one N atom. In the twentieth O site, O is bonded in a distorted water-like geometry to one Nd and one N atom. In the twenty-first O site, O is bonded in a distorted single-bond geometry to one Nd and one N atom.