DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on PrH12(NO5)3 by Materials Project

Abstract

PrH6(NO4)3(H2O)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of six water molecules and one PrH6(NO4)3 cluster. In the PrH6(NO4)3 cluster, Pr3+ is bonded in a 2-coordinate geometry to one H1+ and seven O2- atoms. The Pr–H bond length is 2.32 Å. There are a spread of Pr–O bond distances ranging from 2.06–3.08 Å. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.09–1.76 Å. In the second N5+ site, N5+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.61 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 1.06–1.31 Å. There are six 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 1.42 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Pr3+ and one O2- atom.more » The H–O bond length is 1.08 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.85 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (0.72 Å) and one longer (1.63 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.14 Å. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (0.91 Å) and one longer (1.58 Å) H–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one N5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Pr3+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Pr3+, one N5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Pr3+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in an L-shaped geometry to one Pr3+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two H1+ atoms.« less

Publication Date:
Other Number(s):
mp-1202512
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; PrH12(NO5)3; H-N-O-Pr
OSTI Identifier:
1707378
DOI:
https://doi.org/10.17188/1707378

Citation Formats

The Materials Project. Materials Data on PrH12(NO5)3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1707378.
The Materials Project. Materials Data on PrH12(NO5)3 by Materials Project. United States. doi:https://doi.org/10.17188/1707378
The Materials Project. 2019. "Materials Data on PrH12(NO5)3 by Materials Project". United States. doi:https://doi.org/10.17188/1707378. https://www.osti.gov/servlets/purl/1707378. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1707378,
title = {Materials Data on PrH12(NO5)3 by Materials Project},
author = {The Materials Project},
abstractNote = {PrH6(NO4)3(H2O)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of six water molecules and one PrH6(NO4)3 cluster. In the PrH6(NO4)3 cluster, Pr3+ is bonded in a 2-coordinate geometry to one H1+ and seven O2- atoms. The Pr–H bond length is 2.32 Å. There are a spread of Pr–O bond distances ranging from 2.06–3.08 Å. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.09–1.76 Å. In the second N5+ site, N5+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.61 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 1.06–1.31 Å. There are six 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 1.42 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Pr3+ and one O2- atom. The H–O bond length is 1.08 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.85 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (0.72 Å) and one longer (1.63 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.14 Å. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (0.91 Å) and one longer (1.58 Å) H–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one N5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Pr3+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Pr3+, one N5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Pr3+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in an L-shaped geometry to one Pr3+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two H1+ atoms.},
doi = {10.17188/1707378},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}