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Title: Materials Data on Na2Li3Ti3Al(PO4)6 by Materials Project

Abstract

Na2Li3Ti3Al(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.38 Å) and three longer (2.52 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.32 Å) and three longer (2.51 Å) Na–O bond lengths. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.12–2.59 Å. There are three inequivalent Ti+3.33+ sites. In the first Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.95 Å) and three longer (2.12 Å) Ti–O bond lengths. In the second Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.97 Å) and three longer (1.99 Å) Ti–O bond length. In the third Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form TiO6more » octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.01 Å) and three longer (2.02 Å) Ti–O bond lengths. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.85 Å) and three longer (2.01 Å) Al–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–39°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–38°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+, two equivalent Li1+, one Al3+, and one P5+ atom to form distorted face-sharing ONaLi2AlP trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two equivalent Li1+, one Ti+3.33+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.33+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Al3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti+3.33+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ti+3.33+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti+3.33+, and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-769078
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; Na2Li3Ti3Al(PO4)6; Al-Li-Na-O-P-Ti
OSTI Identifier:
1298641
DOI:
10.17188/1298641

Citation Formats

The Materials Project. Materials Data on Na2Li3Ti3Al(PO4)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1298641.
The Materials Project. Materials Data on Na2Li3Ti3Al(PO4)6 by Materials Project. United States. doi:10.17188/1298641.
The Materials Project. 2020. "Materials Data on Na2Li3Ti3Al(PO4)6 by Materials Project". United States. doi:10.17188/1298641. https://www.osti.gov/servlets/purl/1298641. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1298641,
title = {Materials Data on Na2Li3Ti3Al(PO4)6 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2Li3Ti3Al(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.38 Å) and three longer (2.52 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.32 Å) and three longer (2.51 Å) Na–O bond lengths. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.12–2.59 Å. There are three inequivalent Ti+3.33+ sites. In the first Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.95 Å) and three longer (2.12 Å) Ti–O bond lengths. In the second Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.97 Å) and three longer (1.99 Å) Ti–O bond length. In the third Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.01 Å) and three longer (2.02 Å) Ti–O bond lengths. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.85 Å) and three longer (2.01 Å) Al–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–39°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–38°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+, two equivalent Li1+, one Al3+, and one P5+ atom to form distorted face-sharing ONaLi2AlP trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two equivalent Li1+, one Ti+3.33+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.33+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Al3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti+3.33+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ti+3.33+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti+3.33+, and one P5+ atom.},
doi = {10.17188/1298641},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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