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Title: Materials Data on Na4Ti7O16 by Materials Project

Abstract

Na4Ti7O16 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with eleven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Na–O bond distances ranging from 2.15–2.18 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–67°. There are a spread of Na–O bond distances ranging from 2.23–2.29 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six NaO4 tetrahedra and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.81–2.23 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO4 tetrahedra and edges with four equivalent TiO6 octahedra. There is four shorter (1.97 Å) and two longer (2.02 Å) Ti–O bond length. In the third Ti4+more » site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO4 tetrahedra and edges with six TiO6 octahedra. There are four shorter (1.99 Å) and two longer (2.03 Å) Ti–O bond lengths. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO4 tetrahedra and edges with six TiO6 octahedra. There is two shorter (1.99 Å) and four longer (2.00 Å) Ti–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three Ti4+ atoms to form a mixture of corner and edge-sharing ONaTi3 tetrahedra. In the second O2- site, O2- is bonded to one Na1+ and three Ti4+ atoms to form a mixture of corner and edge-sharing ONaTi3 tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Na1+ and three Ti4+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded to one Na1+ and three Ti4+ atoms to form a mixture of distorted corner and edge-sharing ONaTi3 tetrahedra.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-760863
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; Na4Ti7O16; Na-O-Ti
OSTI Identifier:
1291720
DOI:
10.17188/1291720

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Na4Ti7O16 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291720.
Persson, Kristin, & Project, Materials. Materials Data on Na4Ti7O16 by Materials Project. United States. doi:10.17188/1291720.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Na4Ti7O16 by Materials Project". United States. doi:10.17188/1291720. https://www.osti.gov/servlets/purl/1291720. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1291720,
title = {Materials Data on Na4Ti7O16 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Na4Ti7O16 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with eleven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Na–O bond distances ranging from 2.15–2.18 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–67°. There are a spread of Na–O bond distances ranging from 2.23–2.29 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six NaO4 tetrahedra and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.81–2.23 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO4 tetrahedra and edges with four equivalent TiO6 octahedra. There is four shorter (1.97 Å) and two longer (2.02 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO4 tetrahedra and edges with six TiO6 octahedra. There are four shorter (1.99 Å) and two longer (2.03 Å) Ti–O bond lengths. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO4 tetrahedra and edges with six TiO6 octahedra. There is two shorter (1.99 Å) and four longer (2.00 Å) Ti–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three Ti4+ atoms to form a mixture of corner and edge-sharing ONaTi3 tetrahedra. In the second O2- site, O2- is bonded to one Na1+ and three Ti4+ atoms to form a mixture of corner and edge-sharing ONaTi3 tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Na1+ and three Ti4+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded to one Na1+ and three Ti4+ atoms to form a mixture of distorted corner and edge-sharing ONaTi3 tetrahedra.},
doi = {10.17188/1291720},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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