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Title: Materials Data on Na6Ti2O7 by Materials Project

Abstract

Na6Ti2O7 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.41 Å. In the second 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 2.36–3.01 Å. In the third Na1+ site, Na1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.41 Å. Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.81–1.94 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in amore » distorted tetrahedral geometry to two equivalent Na1+ and two equivalent Ti4+ atoms.« less

Publication Date:
Other Number(s):
mp-778364
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:
1305544
DOI:
10.17188/1305544

Citation Formats

The Materials Project. Materials Data on Na6Ti2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305544.
The Materials Project. Materials Data on Na6Ti2O7 by Materials Project. United States. doi:10.17188/1305544.
The Materials Project. 2020. "Materials Data on Na6Ti2O7 by Materials Project". United States. doi:10.17188/1305544. https://www.osti.gov/servlets/purl/1305544. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1305544,
title = {Materials Data on Na6Ti2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Na6Ti2O7 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.41 Å. In the second 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 2.36–3.01 Å. In the third Na1+ site, Na1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.41 Å. Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.81–1.94 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Na1+ and two equivalent Ti4+ atoms.},
doi = {10.17188/1305544},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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