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Title: Materials Data on PrH6(CO3)3 by Materials Project

Abstract

PrC3H4O8H2O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four water molecules and one PrC3H4O8 framework. In the PrC3H4O8 framework, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.65 Å. There are three inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. 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 1.00 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+more » 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 eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pr3+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one Pr3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+ and one C3+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Pr3+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one C3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one C3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1209824
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; PrH6(CO3)3; C-H-O-Pr
OSTI Identifier:
1746440
DOI:
https://doi.org/10.17188/1746440

Citation Formats

The Materials Project. Materials Data on PrH6(CO3)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1746440.
The Materials Project. Materials Data on PrH6(CO3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1746440
The Materials Project. 2020. "Materials Data on PrH6(CO3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1746440. https://www.osti.gov/servlets/purl/1746440. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1746440,
title = {Materials Data on PrH6(CO3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {PrC3H4O8H2O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four water molecules and one PrC3H4O8 framework. In the PrC3H4O8 framework, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.65 Å. There are three inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. 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 1.00 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 eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pr3+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one Pr3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+ and one C3+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Pr3+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one C3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one C3+ atom.},
doi = {10.17188/1746440},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}