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

Title: Materials Data on PrH2C2Cl2O9 by Materials Project

Abstract

(PrC2H2O9Cl)2Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrochloric acid molecules and one PrC2H2O9Cl framework. In the PrC2H2O9Cl framework, Pr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.93 Å. There are two inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Pr and one Cl atom. Themore » O–Cl bond length is 1.48 Å. In the second O site, O is bonded in a distorted water-like geometry to one Pr and two H atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one Cl atom. The O–Cl bond length is 1.46 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one Pr and one C atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Pr and one C atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Pr and one C atom. In the seventh O site, O is bonded in a distorted linear geometry to one Pr and one Cl atom. The O–Cl bond length is 1.45 Å. In the eighth O site, O is bonded in a distorted single-bond geometry to one Pr and one C atom. In the ninth O site, O is bonded in a single-bond geometry to one Pr and one Cl atom. The O–Cl bond length is 1.46 Å. Cl is bonded in a tetrahedral geometry to four O atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1200964
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; PrH2C2Cl2O9; C-Cl-H-O-Pr
OSTI Identifier:
1718551
DOI:
https://doi.org/10.17188/1718551

Citation Formats

The Materials Project. Materials Data on PrH2C2Cl2O9 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1718551.
The Materials Project. Materials Data on PrH2C2Cl2O9 by Materials Project. United States. doi:https://doi.org/10.17188/1718551
The Materials Project. 2019. "Materials Data on PrH2C2Cl2O9 by Materials Project". United States. doi:https://doi.org/10.17188/1718551. https://www.osti.gov/servlets/purl/1718551. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1718551,
title = {Materials Data on PrH2C2Cl2O9 by Materials Project},
author = {The Materials Project},
abstractNote = {(PrC2H2O9Cl)2Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrochloric acid molecules and one PrC2H2O9Cl framework. In the PrC2H2O9Cl framework, Pr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.93 Å. There are two inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Pr and one Cl atom. The O–Cl bond length is 1.48 Å. In the second O site, O is bonded in a distorted water-like geometry to one Pr and two H atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one Cl atom. The O–Cl bond length is 1.46 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one Pr and one C atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Pr and one C atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Pr and one C atom. In the seventh O site, O is bonded in a distorted linear geometry to one Pr and one Cl atom. The O–Cl bond length is 1.45 Å. In the eighth O site, O is bonded in a distorted single-bond geometry to one Pr and one C atom. In the ninth O site, O is bonded in a single-bond geometry to one Pr and one Cl atom. The O–Cl bond length is 1.46 Å. Cl is bonded in a tetrahedral geometry to four O atoms.},
doi = {10.17188/1718551},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}