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Title: Materials Data on Na5Pr4Si4O16F by Materials Project

Abstract

Na5Pr4Si4O16F crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.50–2.91 Å. In the second Na1+ site, Na1+ is bonded in a distorted q6 geometry to eight O2- and two equivalent F1- atoms. There are four shorter (2.70 Å) and four longer (2.94 Å) Na–O bond lengths. Both Na–F bond lengths are 2.76 Å. Pr3+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Pr–O bond distances ranging from 2.38–2.70 Å. The Pr–F bond length is 2.66 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two equivalent Pr3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Pr3+, and one Si4+ atom. In the third O2- site, O2-more » is bonded in a 6-coordinate geometry to four equivalent Na1+, one Pr3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two equivalent Pr3+, and one Si4+ atom. F1- is bonded to two equivalent Na1+ and four equivalent Pr3+ atoms to form distorted corner-sharing FNa2Pr4 octahedra. The corner-sharing octahedral tilt angles are 0°.« less

Publication Date:
Other Number(s):
mp-1192370
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; Na5Pr4Si4O16F; F-Na-O-Pr-Si
OSTI Identifier:
1722766
DOI:
https://doi.org/10.17188/1722766

Citation Formats

The Materials Project. Materials Data on Na5Pr4Si4O16F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1722766.
The Materials Project. Materials Data on Na5Pr4Si4O16F by Materials Project. United States. doi:https://doi.org/10.17188/1722766
The Materials Project. 2020. "Materials Data on Na5Pr4Si4O16F by Materials Project". United States. doi:https://doi.org/10.17188/1722766. https://www.osti.gov/servlets/purl/1722766. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1722766,
title = {Materials Data on Na5Pr4Si4O16F by Materials Project},
author = {The Materials Project},
abstractNote = {Na5Pr4Si4O16F crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.50–2.91 Å. In the second Na1+ site, Na1+ is bonded in a distorted q6 geometry to eight O2- and two equivalent F1- atoms. There are four shorter (2.70 Å) and four longer (2.94 Å) Na–O bond lengths. Both Na–F bond lengths are 2.76 Å. Pr3+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Pr–O bond distances ranging from 2.38–2.70 Å. The Pr–F bond length is 2.66 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two equivalent Pr3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Pr3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Na1+, one Pr3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two equivalent Pr3+, and one Si4+ atom. F1- is bonded to two equivalent Na1+ and four equivalent Pr3+ atoms to form distorted corner-sharing FNa2Pr4 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1722766},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}