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Title: Materials Data on Nd3Pb3I13O40 by Materials Project

Abstract

Nd3Pb3O40I13 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.45–2.81 Å. Pb4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.80 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Pb4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and one I+4.54+ atom. The O–I bond length is 1.83 Å. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nd3+ and one I+4.54+ atom. The O–I bond length is 1.82 Å. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, one Pb4+, and one I+4.54+ atom. The O–I bond length is 1.86 Å. In the fifth O2- site, O2- is bonded in a single-bond geometry to one I+4.54+ atom. The O–I bond length is 1.83 Å. In the sixth O2- site, O2- is bonded in amore » 1-coordinate geometry to one Nd3+ and one I+4.54+ atom. The O–I bond length is 1.85 Å. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and one I+4.54+ atom. The O–I bond length is 1.84 Å. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one I+4.54+ atom. The O–I bond length is 1.84 Å. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one I+4.54+ atom. The O–I bond length is 1.83 Å. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one I+4.54+ atom. The O–I bond length is 1.84 Å. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and one I+4.54+ atom. The O–I bond length is 1.84 Å. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one I+4.54+ atom. The O–I bond length is 1.82 Å. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Nd3+, one Pb4+, and one I+4.54+ atom. The O–I bond length is 1.84 Å. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, one Pb4+, and one I+4.54+ atom. The O–I bond length is 1.86 Å. There are five inequivalent I+4.54+ sites. In the first I+4.54+ site, I+4.54+ is bonded in a 3-coordinate geometry to three O2- atoms. In the second I+4.54+ site, I+4.54+ is bonded in a 3-coordinate geometry to three O2- atoms. In the third I+4.54+ site, I+4.54+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. In the fourth I+4.54+ site, I+4.54+ is bonded in a 3-coordinate geometry to three O2- atoms. In the fifth I+4.54+ site, I+4.54+ is bonded in a 3-coordinate geometry to three O2- atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1222221
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; Nd3Pb3I13O40; I-Nd-O-Pb
OSTI Identifier:
1739472
DOI:
https://doi.org/10.17188/1739472

Citation Formats

The Materials Project. Materials Data on Nd3Pb3I13O40 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1739472.
The Materials Project. Materials Data on Nd3Pb3I13O40 by Materials Project. United States. doi:https://doi.org/10.17188/1739472
The Materials Project. 2020. "Materials Data on Nd3Pb3I13O40 by Materials Project". United States. doi:https://doi.org/10.17188/1739472. https://www.osti.gov/servlets/purl/1739472. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1739472,
title = {Materials Data on Nd3Pb3I13O40 by Materials Project},
author = {The Materials Project},
abstractNote = {Nd3Pb3O40I13 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.45–2.81 Å. Pb4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.80 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Pb4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and one I+4.54+ atom. The O–I bond length is 1.83 Å. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nd3+ and one I+4.54+ atom. The O–I bond length is 1.82 Å. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, one Pb4+, and one I+4.54+ atom. The O–I bond length is 1.86 Å. In the fifth O2- site, O2- is bonded in a single-bond geometry to one I+4.54+ atom. The O–I bond length is 1.83 Å. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Nd3+ and one I+4.54+ atom. The O–I bond length is 1.85 Å. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and one I+4.54+ atom. The O–I bond length is 1.84 Å. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one I+4.54+ atom. The O–I bond length is 1.84 Å. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one I+4.54+ atom. The O–I bond length is 1.83 Å. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one I+4.54+ atom. The O–I bond length is 1.84 Å. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and one I+4.54+ atom. The O–I bond length is 1.84 Å. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one I+4.54+ atom. The O–I bond length is 1.82 Å. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Nd3+, one Pb4+, and one I+4.54+ atom. The O–I bond length is 1.84 Å. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, one Pb4+, and one I+4.54+ atom. The O–I bond length is 1.86 Å. There are five inequivalent I+4.54+ sites. In the first I+4.54+ site, I+4.54+ is bonded in a 3-coordinate geometry to three O2- atoms. In the second I+4.54+ site, I+4.54+ is bonded in a 3-coordinate geometry to three O2- atoms. In the third I+4.54+ site, I+4.54+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. In the fourth I+4.54+ site, I+4.54+ is bonded in a 3-coordinate geometry to three O2- atoms. In the fifth I+4.54+ site, I+4.54+ is bonded in a 3-coordinate geometry to three O2- atoms.},
doi = {10.17188/1739472},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}