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Title: Materials Data on Na6Ti2O7 by Materials Project

Abstract

Na6Ti2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four 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 2.35–2.94 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.95 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent TiO4 tetrahedra, edges with two equivalent TiO4 tetrahedra, and edges with two equivalent NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.40–2.64 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with four equivalent TiO4 tetrahedra and edges with two equivalent NaO6 octahedra. All Na–O bond lengths are 2.35 Å. Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one TiO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, and an edgeedge withmore » one NaO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There is three shorter (1.82 Å) and one longer (1.91 Å) Ti–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Ti4+ atom. In the third O2- site, O2- is bonded to five Na1+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing ONa5Ti octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Na1+ and two equivalent Ti4+ atoms.« less

Publication Date:
Other Number(s):
mp-777423
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; Na6Ti2O7; Na-O-Ti
OSTI Identifier:
1305064
DOI:
10.17188/1305064

Citation Formats

The Materials Project. Materials Data on Na6Ti2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305064.
The Materials Project. Materials Data on Na6Ti2O7 by Materials Project. United States. doi:10.17188/1305064.
The Materials Project. 2020. "Materials Data on Na6Ti2O7 by Materials Project". United States. doi:10.17188/1305064. https://www.osti.gov/servlets/purl/1305064. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1305064,
title = {Materials Data on Na6Ti2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Na6Ti2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four 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 2.35–2.94 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.95 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent TiO4 tetrahedra, edges with two equivalent TiO4 tetrahedra, and edges with two equivalent NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.40–2.64 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with four equivalent TiO4 tetrahedra and edges with two equivalent NaO6 octahedra. All Na–O bond lengths are 2.35 Å. Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one TiO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There is three shorter (1.82 Å) and one longer (1.91 Å) Ti–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Ti4+ atom. In the third O2- site, O2- is bonded to five Na1+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing ONa5Ti octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Na1+ and two equivalent Ti4+ atoms.},
doi = {10.17188/1305064},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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