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Title: Materials Data on Na2Pr4Cl9O2 by Materials Project

Abstract

Na2Pr4O2Cl9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na is bonded to six Cl atoms to form a mixture of distorted edge and corner-sharing NaCl6 pentagonal pyramids. There are a spread of Na–Cl bond distances ranging from 2.83–2.96 Å. There are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 2-coordinate geometry to two equivalent O and six Cl atoms. Both Pr–O bond lengths are 2.41 Å. There are a spread of Pr–Cl bond distances ranging from 2.90–3.15 Å. In the second Pr site, Pr is bonded in a 2-coordinate geometry to two equivalent O and seven Cl atoms. There are one shorter (2.33 Å) and one longer (2.34 Å) Pr–O bond lengths. There are a spread of Pr–Cl bond distances ranging from 2.92–3.42 Å. In the third Pr site, Pr is bonded in a 2-coordinate geometry to two equivalent O and six Cl atoms. Both Pr–O bond lengths are 2.39 Å. There are a spread of Pr–Cl bond distances ranging from 2.92–3.27 Å. O is bonded to four Pr atoms to form edge-sharing OPr4 tetrahedra. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded inmore » a see-saw-like geometry to two equivalent Na and two Pr atoms. In the second Cl site, Cl is bonded in a distorted see-saw-like geometry to one Na and three Pr atoms. In the third Cl site, Cl is bonded in a distorted T-shaped geometry to three Pr atoms. In the fourth Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Na and four Pr atoms. In the fifth Cl site, Cl is bonded in a rectangular see-saw-like geometry to two equivalent Na and two Pr atoms. In the sixth Cl site, Cl is bonded in a distorted T-shaped geometry to three Pr atoms.« less

Publication Date:
Other Number(s):
mp-555829
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; Na2Pr4Cl9O2; Cl-Na-O-Pr
OSTI Identifier:
1269011
DOI:
10.17188/1269011

Citation Formats

The Materials Project. Materials Data on Na2Pr4Cl9O2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269011.
The Materials Project. Materials Data on Na2Pr4Cl9O2 by Materials Project. United States. doi:10.17188/1269011.
The Materials Project. 2020. "Materials Data on Na2Pr4Cl9O2 by Materials Project". United States. doi:10.17188/1269011. https://www.osti.gov/servlets/purl/1269011. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1269011,
title = {Materials Data on Na2Pr4Cl9O2 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2Pr4O2Cl9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na is bonded to six Cl atoms to form a mixture of distorted edge and corner-sharing NaCl6 pentagonal pyramids. There are a spread of Na–Cl bond distances ranging from 2.83–2.96 Å. There are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 2-coordinate geometry to two equivalent O and six Cl atoms. Both Pr–O bond lengths are 2.41 Å. There are a spread of Pr–Cl bond distances ranging from 2.90–3.15 Å. In the second Pr site, Pr is bonded in a 2-coordinate geometry to two equivalent O and seven Cl atoms. There are one shorter (2.33 Å) and one longer (2.34 Å) Pr–O bond lengths. There are a spread of Pr–Cl bond distances ranging from 2.92–3.42 Å. In the third Pr site, Pr is bonded in a 2-coordinate geometry to two equivalent O and six Cl atoms. Both Pr–O bond lengths are 2.39 Å. There are a spread of Pr–Cl bond distances ranging from 2.92–3.27 Å. O is bonded to four Pr atoms to form edge-sharing OPr4 tetrahedra. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a see-saw-like geometry to two equivalent Na and two Pr atoms. In the second Cl site, Cl is bonded in a distorted see-saw-like geometry to one Na and three Pr atoms. In the third Cl site, Cl is bonded in a distorted T-shaped geometry to three Pr atoms. In the fourth Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Na and four Pr atoms. In the fifth Cl site, Cl is bonded in a rectangular see-saw-like geometry to two equivalent Na and two Pr atoms. In the sixth Cl site, Cl is bonded in a distorted T-shaped geometry to three Pr atoms.},
doi = {10.17188/1269011},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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