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Title: Materials Data on NaPrF4 by Materials Project

Abstract

NaPrF4 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 distorted octahedral geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.33–2.47 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 2.33–2.43 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 2.44–2.66 Å. There are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Pr–F bond distances ranging from 2.39–2.51 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Pr–F bond distances ranging from 2.40–2.53 Å. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Pr–F bond distances ranging from 2.44–2.47 Å. There are twelve inequivalent F1- sites. Inmore » the first F1- site, F1- is bonded to two Na1+ and two Pr3+ atoms to form a mixture of distorted corner and edge-sharing FNa2Pr2 tetrahedra. In the second F1- site, F1- is bonded to one Na1+ and three Pr3+ atoms to form a mixture of distorted corner and edge-sharing FNaPr3 tetrahedra. In the third F1- site, F1- is bonded to two Na1+ and two Pr3+ atoms to form distorted FNa2Pr2 tetrahedra that share corners with seventeen FNa2Pr2 tetrahedra and edges with six FNaPr3 tetrahedra. In the fourth F1- site, F1- is bonded to one Na1+ and three Pr3+ atoms to form distorted FNaPr3 tetrahedra that share corners with seventeen FNaPr3 tetrahedra and edges with six FNa2Pr2 tetrahedra. In the fifth F1- site, F1- is bonded to one Na1+ and three Pr3+ atoms to form a mixture of distorted corner and edge-sharing FNaPr3 tetrahedra. In the sixth F1- site, F1- is bonded to two Na1+ and two Pr3+ atoms to form distorted FNa2Pr2 tetrahedra that share corners with seventeen FNa2Pr2 tetrahedra and edges with six FNaPr3 tetrahedra. In the seventh F1- site, F1- is bonded to two Na1+ and two Pr3+ atoms to form distorted FNa2Pr2 tetrahedra that share corners with seventeen FNa2Pr2 tetrahedra and edges with six FNaPr3 tetrahedra. In the eighth F1- site, F1- is bonded to two Na1+ and two Pr3+ atoms to form a mixture of distorted corner and edge-sharing FNa2Pr2 tetrahedra. In the ninth F1- site, F1- is bonded to two Na1+ and two Pr3+ atoms to form distorted FNa2Pr2 tetrahedra that share corners with seventeen FNa2Pr2 tetrahedra and edges with six FNaPr3 tetrahedra. In the tenth F1- site, F1- is bonded to two Na1+ and two Pr3+ atoms to form a mixture of distorted corner and edge-sharing FNa2Pr2 tetrahedra. In the eleventh F1- site, F1- is bonded to two Na1+ and two Pr3+ atoms to form distorted FNa2Pr2 tetrahedra that share corners with seventeen FNaPr3 tetrahedra and edges with six FNa2Pr2 tetrahedra. In the twelfth F1- site, F1- is bonded to two Na1+ and two Pr3+ atoms to form a mixture of distorted corner and edge-sharing FNa2Pr2 tetrahedra.« less

Publication Date:
Other Number(s):
mp-1220948
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; NaPrF4; F-Na-Pr
OSTI Identifier:
1710601
DOI:
https://doi.org/10.17188/1710601

Citation Formats

The Materials Project. Materials Data on NaPrF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1710601.
The Materials Project. Materials Data on NaPrF4 by Materials Project. United States. doi:https://doi.org/10.17188/1710601
The Materials Project. 2020. "Materials Data on NaPrF4 by Materials Project". United States. doi:https://doi.org/10.17188/1710601. https://www.osti.gov/servlets/purl/1710601. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1710601,
title = {Materials Data on NaPrF4 by Materials Project},
author = {The Materials Project},
abstractNote = {NaPrF4 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 distorted octahedral geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.33–2.47 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 2.33–2.43 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 2.44–2.66 Å. There are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Pr–F bond distances ranging from 2.39–2.51 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Pr–F bond distances ranging from 2.40–2.53 Å. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Pr–F bond distances ranging from 2.44–2.47 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded to two Na1+ and two Pr3+ atoms to form a mixture of distorted corner and edge-sharing FNa2Pr2 tetrahedra. In the second F1- site, F1- is bonded to one Na1+ and three Pr3+ atoms to form a mixture of distorted corner and edge-sharing FNaPr3 tetrahedra. In the third F1- site, F1- is bonded to two Na1+ and two Pr3+ atoms to form distorted FNa2Pr2 tetrahedra that share corners with seventeen FNa2Pr2 tetrahedra and edges with six FNaPr3 tetrahedra. In the fourth F1- site, F1- is bonded to one Na1+ and three Pr3+ atoms to form distorted FNaPr3 tetrahedra that share corners with seventeen FNaPr3 tetrahedra and edges with six FNa2Pr2 tetrahedra. In the fifth F1- site, F1- is bonded to one Na1+ and three Pr3+ atoms to form a mixture of distorted corner and edge-sharing FNaPr3 tetrahedra. In the sixth F1- site, F1- is bonded to two Na1+ and two Pr3+ atoms to form distorted FNa2Pr2 tetrahedra that share corners with seventeen FNa2Pr2 tetrahedra and edges with six FNaPr3 tetrahedra. In the seventh F1- site, F1- is bonded to two Na1+ and two Pr3+ atoms to form distorted FNa2Pr2 tetrahedra that share corners with seventeen FNa2Pr2 tetrahedra and edges with six FNaPr3 tetrahedra. In the eighth F1- site, F1- is bonded to two Na1+ and two Pr3+ atoms to form a mixture of distorted corner and edge-sharing FNa2Pr2 tetrahedra. In the ninth F1- site, F1- is bonded to two Na1+ and two Pr3+ atoms to form distorted FNa2Pr2 tetrahedra that share corners with seventeen FNa2Pr2 tetrahedra and edges with six FNaPr3 tetrahedra. In the tenth F1- site, F1- is bonded to two Na1+ and two Pr3+ atoms to form a mixture of distorted corner and edge-sharing FNa2Pr2 tetrahedra. In the eleventh F1- site, F1- is bonded to two Na1+ and two Pr3+ atoms to form distorted FNa2Pr2 tetrahedra that share corners with seventeen FNaPr3 tetrahedra and edges with six FNa2Pr2 tetrahedra. In the twelfth F1- site, F1- is bonded to two Na1+ and two Pr3+ atoms to form a mixture of distorted corner and edge-sharing FNa2Pr2 tetrahedra.},
doi = {10.17188/1710601},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}