U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Pr(NO3)3 by Materials Project
Abstract
Pr(NO3)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to twelve O2- atoms to form corner-sharing PrO12 cuboctahedra. There are a spread of Pr–O bond distances ranging from 2.63–2.69 Å. In the second Pr3+ site, Pr3+ is bonded to twelve O2- atoms to form distorted corner-sharing PrO12 cuboctahedra. There are a spread of Pr–O bond distances ranging from 2.62–2.81 Å. In the third Pr3+ site, Pr3+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.56–2.77 Å. There are six inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.30 Å) N–O bond length. 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 1.24–1.31 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.30 Å)more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1201377
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- 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)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Pr(NO3)3; N-O-Pr
- OSTI Identifier:
- 1715750
- DOI:
- https://doi.org/10.17188/1715750
Citation Formats
The Materials Project. Materials Data on Pr(NO3)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1715750.
The Materials Project. Materials Data on Pr(NO3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1715750
The Materials Project. 2020.
"Materials Data on Pr(NO3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1715750. https://www.osti.gov/servlets/purl/1715750. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1715750,
title = {Materials Data on Pr(NO3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Pr(NO3)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to twelve O2- atoms to form corner-sharing PrO12 cuboctahedra. There are a spread of Pr–O bond distances ranging from 2.63–2.69 Å. In the second Pr3+ site, Pr3+ is bonded to twelve O2- atoms to form distorted corner-sharing PrO12 cuboctahedra. There are a spread of Pr–O bond distances ranging from 2.62–2.81 Å. In the third Pr3+ site, Pr3+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.56–2.77 Å. There are six inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.30 Å) N–O bond length. 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 1.24–1.31 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.30 Å) N–O bond length. In the fourth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.30 Å) N–O bond length. In the fifth 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 1.25–1.28 Å. In the sixth 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 1.25–1.30 Å. There are eighteen 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 distorted single-bond geometry to two Pr3+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Pr3+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Pr3+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pr3+ and one N5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pr3+ and one N5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom.},
doi = {10.17188/1715750},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}
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