U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on PrH16N7O19 by Materials Project
Abstract
PrN5H4O17(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 PrN5H4O17 clusters. In each PrN5H4O17 cluster, Pr3+ is bonded in a cuboctahedral geometry to twelve O2- atoms. There are a spread of Pr–O bond distances ranging from 2.55–2.75 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 1.24–1.29 Å. In the second N+2.71+ site, N+2.71+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. 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 (1.24 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 (1.24more »
- Publication Date:
- Other Number(s):
- mp-1199123
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; H-N-O-Pr; PrH16N7O19; crystal structure
- OSTI Identifier:
- 1675869
- DOI:
- https://doi.org/10.17188/1675869
Citation Formats
Materials Data on PrH16N7O19 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1675869.
Materials Data on PrH16N7O19 by Materials Project. United States. doi:https://doi.org/10.17188/1675869
2020.
"Materials Data on PrH16N7O19 by Materials Project". United States. doi:https://doi.org/10.17188/1675869. https://www.osti.gov/servlets/purl/1675869. Pub date:Wed Apr 29 04:00:00 UTC 2020
@article{osti_1675869,
title = {Materials Data on PrH16N7O19 by Materials Project},
abstractNote = {PrN5H4O17(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 PrN5H4O17 clusters. In each PrN5H4O17 cluster, Pr3+ is bonded in a cuboctahedral geometry to twelve O2- atoms. There are a spread of Pr–O bond distances ranging from 2.55–2.75 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 1.24–1.29 Å. In the second N+2.71+ site, N+2.71+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. 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 (1.24 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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 Pr3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one Pr3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Pr3+ and one N+2.71+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ 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 Pr3+ and one N+2.71+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ 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 single-bond geometry to one Pr3+ and one N+2.71+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ 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 Pr3+ and one N+2.71+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ 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 Pr3+ and one N+2.71+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N+2.71+ atom.},
doi = {10.17188/1675869},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}