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Title: Materials Data on Na5AlP2(O4F)2 by Materials Project

Abstract

Na5Al(PO4)2F2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to three equivalent O2- and three equivalent F1- atoms to form NaO3F3 octahedra that share corners with three equivalent AlO4F2 octahedra, corners with three equivalent PO4 tetrahedra, and edges with three equivalent NaO4F2 octahedra. The corner-sharing octahedral tilt angles are 28°. All Na–O bond lengths are 2.36 Å. All Na–F bond lengths are 2.40 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to three equivalent O2- and three equivalent F1- atoms. All Na–O bond lengths are 2.38 Å. All Na–F bond lengths are 2.36 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.35–2.61 Å. The Na–F bond length is 2.39 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- and two equivalent F1- atoms to form distorted NaO4F2 octahedra that share corners with four equivalent PO4 tetrahedra, edges with two equivalent NaO3F3 octahedra, and edges with two equivalent AlO4F2 octahedra. There are two shortermore » (2.33 Å) and two longer (2.43 Å) Na–O bond lengths. Both Na–F bond lengths are 2.47 Å. In the fifth Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent PO4 tetrahedra and faces with two equivalent NaO6 octahedra. All Na–O bond lengths are 2.52 Å. In the sixth Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent PO4 tetrahedra and faces with two equivalent NaO6 octahedra. All Na–O bond lengths are 2.47 Å. Al3+ is bonded to four O2- and two equivalent F1- atoms to form AlO4F2 octahedra that share corners with two equivalent NaO3F3 octahedra, corners with four equivalent PO4 tetrahedra, and edges with two equivalent NaO4F2 octahedra. The corner-sharing octahedral tilt angles are 28°. There is two shorter (1.90 Å) and two longer (1.92 Å) Al–O bond length. Both Al–F bond lengths are 1.85 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO4F2 octahedra and corners with five NaO3F3 octahedra. The corner-sharing octahedra tilt angles range from 31–68°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Al3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Al3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. F1- is bonded in a 5-coordinate geometry to four Na1+ and one Al3+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-555488
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; Na5AlP2(O4F)2; Al-F-Na-O-P
OSTI Identifier:
1268833
DOI:
10.17188/1268833

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Na5AlP2(O4F)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268833.
Persson, Kristin, & Project, Materials. Materials Data on Na5AlP2(O4F)2 by Materials Project. United States. doi:10.17188/1268833.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Na5AlP2(O4F)2 by Materials Project". United States. doi:10.17188/1268833. https://www.osti.gov/servlets/purl/1268833. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1268833,
title = {Materials Data on Na5AlP2(O4F)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Na5Al(PO4)2F2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to three equivalent O2- and three equivalent F1- atoms to form NaO3F3 octahedra that share corners with three equivalent AlO4F2 octahedra, corners with three equivalent PO4 tetrahedra, and edges with three equivalent NaO4F2 octahedra. The corner-sharing octahedral tilt angles are 28°. All Na–O bond lengths are 2.36 Å. All Na–F bond lengths are 2.40 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to three equivalent O2- and three equivalent F1- atoms. All Na–O bond lengths are 2.38 Å. All Na–F bond lengths are 2.36 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.35–2.61 Å. The Na–F bond length is 2.39 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- and two equivalent F1- atoms to form distorted NaO4F2 octahedra that share corners with four equivalent PO4 tetrahedra, edges with two equivalent NaO3F3 octahedra, and edges with two equivalent AlO4F2 octahedra. There are two shorter (2.33 Å) and two longer (2.43 Å) Na–O bond lengths. Both Na–F bond lengths are 2.47 Å. In the fifth Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent PO4 tetrahedra and faces with two equivalent NaO6 octahedra. All Na–O bond lengths are 2.52 Å. In the sixth Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent PO4 tetrahedra and faces with two equivalent NaO6 octahedra. All Na–O bond lengths are 2.47 Å. Al3+ is bonded to four O2- and two equivalent F1- atoms to form AlO4F2 octahedra that share corners with two equivalent NaO3F3 octahedra, corners with four equivalent PO4 tetrahedra, and edges with two equivalent NaO4F2 octahedra. The corner-sharing octahedral tilt angles are 28°. There is two shorter (1.90 Å) and two longer (1.92 Å) Al–O bond length. Both Al–F bond lengths are 1.85 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO4F2 octahedra and corners with five NaO3F3 octahedra. The corner-sharing octahedra tilt angles range from 31–68°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Al3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Al3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. F1- is bonded in a 5-coordinate geometry to four Na1+ and one Al3+ atom.},
doi = {10.17188/1268833},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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