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Title: Materials Data on Na3Pr5Cl18 by Materials Project

Abstract

Na3Pr5Cl18 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are six shorter (3.02 Å) and three longer (3.13 Å) Na–Cl bond lengths. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are three shorter (2.76 Å) and three longer (3.18 Å) Na–Cl bond lengths. There are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Pr–Cl bond distances ranging from 2.90–3.00 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are six shorter (2.93 Å) and three longer (2.99 Å) Pr–Cl bond lengths. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Pr–Cl bond distances ranging from 2.94–2.97 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Pr3+ atoms. In the second Cl1- site, Cl1- ismore » bonded to two Na1+ and two Pr3+ atoms to form a mixture of distorted edge and corner-sharing ClNa2Pr2 tetrahedra. In the third Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Pr3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Pr3+ atoms.« less

Publication Date:
Other Number(s):
mp-676095
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; Na3Pr5Cl18; Cl-Na-Pr
OSTI Identifier:
1282934
DOI:
https://doi.org/10.17188/1282934

Citation Formats

The Materials Project. Materials Data on Na3Pr5Cl18 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282934.
The Materials Project. Materials Data on Na3Pr5Cl18 by Materials Project. United States. doi:https://doi.org/10.17188/1282934
The Materials Project. 2020. "Materials Data on Na3Pr5Cl18 by Materials Project". United States. doi:https://doi.org/10.17188/1282934. https://www.osti.gov/servlets/purl/1282934. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1282934,
title = {Materials Data on Na3Pr5Cl18 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3Pr5Cl18 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are six shorter (3.02 Å) and three longer (3.13 Å) Na–Cl bond lengths. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are three shorter (2.76 Å) and three longer (3.18 Å) Na–Cl bond lengths. There are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Pr–Cl bond distances ranging from 2.90–3.00 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are six shorter (2.93 Å) and three longer (2.99 Å) Pr–Cl bond lengths. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Pr–Cl bond distances ranging from 2.94–2.97 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Pr3+ atoms. In the second Cl1- site, Cl1- is bonded to two Na1+ and two Pr3+ atoms to form a mixture of distorted edge and corner-sharing ClNa2Pr2 tetrahedra. In the third Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Pr3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Pr3+ atoms.},
doi = {10.17188/1282934},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}