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Title: Materials Data on NaGdF4 by Materials Project

Abstract

NaGdF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.25–2.67 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.26–2.49 Å. In the third Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Na–F bond distances ranging from 2.32–2.66 Å. There are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Gd–F bond distances ranging from 2.34–2.42 Å. In the second Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Gd–F bond distances ranging from 2.34–2.45 Å. In the third Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Gd–F bond distances ranging from 2.36–2.41 Å. There are twelve inequivalent F1- sites. In themore » first F1- site, F1- is bonded to two Na1+ and two Gd3+ atoms to form a mixture of distorted edge and corner-sharing FNa2Gd2 tetrahedra. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two Gd3+ atoms. In the third F1- site, F1- is bonded to two Na1+ and two Gd3+ atoms to form a mixture of distorted edge and corner-sharing FNa2Gd2 tetrahedra. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two Gd3+ atoms. In the fifth F1- site, F1- is bonded to two Na1+ and two Gd3+ atoms to form a mixture of distorted edge and corner-sharing FNa2Gd2 tetrahedra. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two Gd3+ atoms. In the seventh F1- site, F1- is bonded to two Na1+ and two Gd3+ atoms to form a mixture of distorted edge and corner-sharing FNa2Gd2 tetrahedra. In the eighth F1- site, F1- is bonded to one Na1+ and three Gd3+ atoms to form a mixture of distorted edge and corner-sharing FNaGd3 tetrahedra. In the ninth F1- site, F1- is bonded to two Na1+ and two Gd3+ atoms to form a mixture of distorted edge and corner-sharing FNa2Gd2 tetrahedra. In the tenth F1- site, F1- is bonded to one Na1+ and three Gd3+ atoms to form a mixture of distorted edge and corner-sharing FNaGd3 tetrahedra. In the eleventh F1- site, F1- is bonded to one Na1+ and three Gd3+ atoms to form a mixture of distorted edge and corner-sharing FNaGd3 tetrahedra. In the twelfth F1- site, F1- is bonded to two Na1+ and two Gd3+ atoms to form a mixture of distorted edge and corner-sharing FNa2Gd2 tetrahedra.« less

Publication Date:
Other Number(s):
mp-1221034
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; NaGdF4; F-Gd-Na
OSTI Identifier:
1743860
DOI:
https://doi.org/10.17188/1743860

Citation Formats

The Materials Project. Materials Data on NaGdF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1743860.
The Materials Project. Materials Data on NaGdF4 by Materials Project. United States. doi:https://doi.org/10.17188/1743860
The Materials Project. 2020. "Materials Data on NaGdF4 by Materials Project". United States. doi:https://doi.org/10.17188/1743860. https://www.osti.gov/servlets/purl/1743860. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1743860,
title = {Materials Data on NaGdF4 by Materials Project},
author = {The Materials Project},
abstractNote = {NaGdF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.25–2.67 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.26–2.49 Å. In the third Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Na–F bond distances ranging from 2.32–2.66 Å. There are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Gd–F bond distances ranging from 2.34–2.42 Å. In the second Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Gd–F bond distances ranging from 2.34–2.45 Å. In the third Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Gd–F bond distances ranging from 2.36–2.41 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded to two Na1+ and two Gd3+ atoms to form a mixture of distorted edge and corner-sharing FNa2Gd2 tetrahedra. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two Gd3+ atoms. In the third F1- site, F1- is bonded to two Na1+ and two Gd3+ atoms to form a mixture of distorted edge and corner-sharing FNa2Gd2 tetrahedra. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two Gd3+ atoms. In the fifth F1- site, F1- is bonded to two Na1+ and two Gd3+ atoms to form a mixture of distorted edge and corner-sharing FNa2Gd2 tetrahedra. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two Gd3+ atoms. In the seventh F1- site, F1- is bonded to two Na1+ and two Gd3+ atoms to form a mixture of distorted edge and corner-sharing FNa2Gd2 tetrahedra. In the eighth F1- site, F1- is bonded to one Na1+ and three Gd3+ atoms to form a mixture of distorted edge and corner-sharing FNaGd3 tetrahedra. In the ninth F1- site, F1- is bonded to two Na1+ and two Gd3+ atoms to form a mixture of distorted edge and corner-sharing FNa2Gd2 tetrahedra. In the tenth F1- site, F1- is bonded to one Na1+ and three Gd3+ atoms to form a mixture of distorted edge and corner-sharing FNaGd3 tetrahedra. In the eleventh F1- site, F1- is bonded to one Na1+ and three Gd3+ atoms to form a mixture of distorted edge and corner-sharing FNaGd3 tetrahedra. In the twelfth F1- site, F1- is bonded to two Na1+ and two Gd3+ atoms to form a mixture of distorted edge and corner-sharing FNa2Gd2 tetrahedra.},
doi = {10.17188/1743860},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}