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Title: Materials Data on Na4Ti6O13 by Materials Project

Abstract

Na4Ti6O13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.70 Å. In the second Na1+ site, Na1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are two shorter (2.31 Å) and two longer (2.61 Å) Na–O bond lengths. There are three inequivalent Ti+3.67+ sites. In the first Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Ti–O bond distances ranging from 1.96–2.13 Å. In the second Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Ti–O bond distances ranging from 1.82–2.27 Å. In the third Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are amore » spread of Ti–O bond distances ranging from 1.79–2.30 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two equivalent Ti+3.67+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+ and four Ti+3.67+ atoms. In the third O2- site, O2- is bonded to two equivalent Na1+ and two Ti+3.67+ atoms to form a mixture of corner and edge-sharing ONa2Ti2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Ti+3.67+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Na1+ and two Ti+3.67+ atoms to form a mixture of distorted corner and edge-sharing ONa2Ti2 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Ti+3.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Na1+ and two Ti+3.67+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1190468
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Na4Ti6O13; Na-O-Ti
OSTI Identifier:
1679333
DOI:
https://doi.org/10.17188/1679333

Citation Formats

The Materials Project. Materials Data on Na4Ti6O13 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1679333.
The Materials Project. Materials Data on Na4Ti6O13 by Materials Project. United States. doi:https://doi.org/10.17188/1679333
The Materials Project. 2019. "Materials Data on Na4Ti6O13 by Materials Project". United States. doi:https://doi.org/10.17188/1679333. https://www.osti.gov/servlets/purl/1679333. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1679333,
title = {Materials Data on Na4Ti6O13 by Materials Project},
author = {The Materials Project},
abstractNote = {Na4Ti6O13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.70 Å. In the second Na1+ site, Na1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are two shorter (2.31 Å) and two longer (2.61 Å) Na–O bond lengths. There are three inequivalent Ti+3.67+ sites. In the first Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Ti–O bond distances ranging from 1.96–2.13 Å. In the second Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Ti–O bond distances ranging from 1.82–2.27 Å. In the third Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are a spread of Ti–O bond distances ranging from 1.79–2.30 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two equivalent Ti+3.67+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+ and four Ti+3.67+ atoms. In the third O2- site, O2- is bonded to two equivalent Na1+ and two Ti+3.67+ atoms to form a mixture of corner and edge-sharing ONa2Ti2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Ti+3.67+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Na1+ and two Ti+3.67+ atoms to form a mixture of distorted corner and edge-sharing ONa2Ti2 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Ti+3.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Na1+ and two Ti+3.67+ atoms.},
doi = {10.17188/1679333},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}