Materials Data on NdH12(NO5)3 by Materials Project

Abstract

NdN3H10O14H2O crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two water molecules and two NdN3H10O14 clusters. In each NdN3H10O14 cluster, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.79 Å. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.29 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.30 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Nd3+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Nd3+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Nd3+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a water-like geometry to one Nd3+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Nd3+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Nd3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one N5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms.