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Title: Materials Data on NdPb6F15 by Materials Project

Abstract

NdPb6F15 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Nd3+ is bonded in a 5-coordinate geometry to eleven F1- atoms. There are a spread of Nd–F bond distances ranging from 2.36–2.87 Å. There are six inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.38–2.81 Å. In the second Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.54–2.90 Å. In the third Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.56–2.60 Å. In the fourth Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.56–2.64 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.41–2.90 Å. In the sixth Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eightmore » F1- atoms. There are a spread of Pb–F bond distances ranging from 2.51–2.64 Å. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the second F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the third F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the fourth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the fifth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the sixth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the seventh F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the eighth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to one Nd3+ and three equivalent Pb2+ atoms. In the tenth F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Nd3+ and one Pb2+ atom. In the eleventh F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing FPb4 tetrahedra. In the twelfth F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Nd3+ and one Pb2+ atom. In the thirteenth F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Nd3+ atoms. In the fourteenth F1- site, F1- is bonded to four Pb2+ atoms to form distorted FPb4 tetrahedra that share corners with thirteen FPb4 tetrahedra and edges with six FNdPb3 tetrahedra. In the fifteenth F1- site, F1- is bonded to one Nd3+ and three equivalent Pb2+ atoms to form a mixture of distorted edge and corner-sharing FNdPb3 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-676572
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; NdPb6F15; F-Nd-Pb
OSTI Identifier:
1283099
DOI:
https://doi.org/10.17188/1283099

Citation Formats

The Materials Project. Materials Data on NdPb6F15 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1283099.
The Materials Project. Materials Data on NdPb6F15 by Materials Project. United States. doi:https://doi.org/10.17188/1283099
The Materials Project. 2019. "Materials Data on NdPb6F15 by Materials Project". United States. doi:https://doi.org/10.17188/1283099. https://www.osti.gov/servlets/purl/1283099. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1283099,
title = {Materials Data on NdPb6F15 by Materials Project},
author = {The Materials Project},
abstractNote = {NdPb6F15 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Nd3+ is bonded in a 5-coordinate geometry to eleven F1- atoms. There are a spread of Nd–F bond distances ranging from 2.36–2.87 Å. There are six inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.38–2.81 Å. In the second Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.54–2.90 Å. In the third Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.56–2.60 Å. In the fourth Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.56–2.64 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.41–2.90 Å. In the sixth Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.51–2.64 Å. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the second F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the third F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the fourth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the fifth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the sixth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the seventh F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the eighth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to one Nd3+ and three equivalent Pb2+ atoms. In the tenth F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Nd3+ and one Pb2+ atom. In the eleventh F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing FPb4 tetrahedra. In the twelfth F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Nd3+ and one Pb2+ atom. In the thirteenth F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Nd3+ atoms. In the fourteenth F1- site, F1- is bonded to four Pb2+ atoms to form distorted FPb4 tetrahedra that share corners with thirteen FPb4 tetrahedra and edges with six FNdPb3 tetrahedra. In the fifteenth F1- site, F1- is bonded to one Nd3+ and three equivalent Pb2+ atoms to form a mixture of distorted edge and corner-sharing FNdPb3 tetrahedra.},
doi = {10.17188/1283099},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}