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Title: Materials Data on NaNdF4 by Materials Project

Abstract

NaNdF4 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 6-coordinate geometry to six F1- atoms. There are three shorter (2.28 Å) and three longer (2.63 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted q6 geometry to nine F1- atoms. There are six shorter (2.56 Å) and three longer (2.58 Å) Na–F bond lengths. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Nd–F bond distances ranging from 2.38–2.48 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine F1- atoms. All Nd–F bond lengths are 2.43 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Nd3+ atoms. In the second F1- site, F1- is bonded to three Na1+ and two equivalent Nd3+ atoms to form distorted FNa3Nd2 square pyramids that share corners with two equivalent FNa3Nd2 square pyramids, corners with six equivalent FNa2Nd2 tetrahedra, edges with four equivalentmore » FNa3Nd2 square pyramids, and edges with six equivalent FNa2Nd2 tetrahedra. In the third F1- site, F1- is bonded to two Na1+ and two Nd3+ atoms to form distorted FNa2Nd2 tetrahedra that share corners with three equivalent FNa3Nd2 square pyramids, corners with ten equivalent FNa2Nd2 tetrahedra, edges with three equivalent FNa3Nd2 square pyramids, and edges with two equivalent FNa2Nd2 tetrahedra.« less

Publication Date:
Other Number(s):
mp-34284
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; NaNdF4; F-Na-Nd
OSTI Identifier:
1206756
DOI:
https://doi.org/10.17188/1206756

Citation Formats

The Materials Project. Materials Data on NaNdF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1206756.
The Materials Project. Materials Data on NaNdF4 by Materials Project. United States. doi:https://doi.org/10.17188/1206756
The Materials Project. 2020. "Materials Data on NaNdF4 by Materials Project". United States. doi:https://doi.org/10.17188/1206756. https://www.osti.gov/servlets/purl/1206756. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1206756,
title = {Materials Data on NaNdF4 by Materials Project},
author = {The Materials Project},
abstractNote = {NaNdF4 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 6-coordinate geometry to six F1- atoms. There are three shorter (2.28 Å) and three longer (2.63 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted q6 geometry to nine F1- atoms. There are six shorter (2.56 Å) and three longer (2.58 Å) Na–F bond lengths. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Nd–F bond distances ranging from 2.38–2.48 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine F1- atoms. All Nd–F bond lengths are 2.43 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Nd3+ atoms. In the second F1- site, F1- is bonded to three Na1+ and two equivalent Nd3+ atoms to form distorted FNa3Nd2 square pyramids that share corners with two equivalent FNa3Nd2 square pyramids, corners with six equivalent FNa2Nd2 tetrahedra, edges with four equivalent FNa3Nd2 square pyramids, and edges with six equivalent FNa2Nd2 tetrahedra. In the third F1- site, F1- is bonded to two Na1+ and two Nd3+ atoms to form distorted FNa2Nd2 tetrahedra that share corners with three equivalent FNa3Nd2 square pyramids, corners with ten equivalent FNa2Nd2 tetrahedra, edges with three equivalent FNa3Nd2 square pyramids, and edges with two equivalent FNa2Nd2 tetrahedra.},
doi = {10.17188/1206756},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}