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Title: Materials Data on NdH16N7O19 by Materials Project

Abstract

NdN5H4O17(NH4)2(H2O)2 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of eight ammonium molecules, eight water molecules, and four NdN5H4O17 clusters. In each NdN5H4O17 cluster, Nd3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Nd–O bond distances ranging from 2.53–2.92 Å. There are five inequivalent N+2.71+ sites. In the first N+2.71+ site, N+2.71+ 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 N+2.71+ site, N+2.71+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.28 Å) N–O bond length. In the third N+2.71+ site, N+2.71+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.28 Å) N–O bond length. In the fourth N+2.71+ site, N+2.71+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) N–O bond length. In the fifth N+2.71+ site, N+2.71+ is bonded in a trigonal planar geometry to three O2- atoms. There is onemore » shorter (1.24 Å) and two longer (1.28 Å) N–O bond length. There are four 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. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+2.71+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Nd3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one Nd3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N+2.71+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N+2.71+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N+2.71+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Nd3+ and one N+2.71+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N+2.71+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one N+2.71+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N+2.71+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N+2.71+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one N+2.71+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one Nd3+ and one N+2.71+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N+2.71+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one N+2.71+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one Nd3+ and one N+2.71+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N+2.71+ atom.« less

Publication Date:
Other Number(s):
mp-1199121
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; NdH16N7O19; H-N-Nd-O
OSTI Identifier:
1652984
DOI:
https://doi.org/10.17188/1652984

Citation Formats

The Materials Project. Materials Data on NdH16N7O19 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1652984.
The Materials Project. Materials Data on NdH16N7O19 by Materials Project. United States. doi:https://doi.org/10.17188/1652984
The Materials Project. 2020. "Materials Data on NdH16N7O19 by Materials Project". United States. doi:https://doi.org/10.17188/1652984. https://www.osti.gov/servlets/purl/1652984. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1652984,
title = {Materials Data on NdH16N7O19 by Materials Project},
author = {The Materials Project},
abstractNote = {NdN5H4O17(NH4)2(H2O)2 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of eight ammonium molecules, eight water molecules, and four NdN5H4O17 clusters. In each NdN5H4O17 cluster, Nd3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Nd–O bond distances ranging from 2.53–2.92 Å. There are five inequivalent N+2.71+ sites. In the first N+2.71+ site, N+2.71+ 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 N+2.71+ site, N+2.71+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.28 Å) N–O bond length. In the third N+2.71+ site, N+2.71+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.28 Å) N–O bond length. In the fourth N+2.71+ site, N+2.71+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) N–O bond length. In the fifth N+2.71+ site, N+2.71+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.28 Å) N–O bond length. There are four 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. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+2.71+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Nd3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one Nd3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N+2.71+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N+2.71+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N+2.71+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Nd3+ and one N+2.71+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N+2.71+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one N+2.71+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N+2.71+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N+2.71+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one N+2.71+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one Nd3+ and one N+2.71+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N+2.71+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one N+2.71+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one Nd3+ and one N+2.71+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N+2.71+ atom.},
doi = {10.17188/1652984},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}