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Title: Materials Data on Na2Ti2O5 by Materials Project

Abstract

Na2Ti2O5 is Chalcostibite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.60 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.69 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 trigonal pyramids that share corners with five TiO4 tetrahedra and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.33–2.42 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.87 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with three TiO4 tetrahedra and a cornercorner with one NaO4 trigonal pyramid. There is one shorter (1.74 Å) and three longer (1.86 Å)more » Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with three TiO4 tetrahedra and corners with three equivalent NaO4 trigonal pyramids. There are a spread of Ti–O bond distances ranging from 1.76–1.87 Å. In the third Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with three TiO4 tetrahedra and a cornercorner with one NaO4 trigonal pyramid. There are a spread of Ti–O bond distances ranging from 1.75–1.87 Å. In the fourth Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.75–1.86 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Na1+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Ti4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Ti4+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Ti4+ atoms.« less

Publication Date:
Other Number(s):
mp-762058
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; Na2Ti2O5; Na-O-Ti
OSTI Identifier:
1292434
DOI:
10.17188/1292434

Citation Formats

The Materials Project. Materials Data on Na2Ti2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1292434.
The Materials Project. Materials Data on Na2Ti2O5 by Materials Project. United States. doi:10.17188/1292434.
The Materials Project. 2020. "Materials Data on Na2Ti2O5 by Materials Project". United States. doi:10.17188/1292434. https://www.osti.gov/servlets/purl/1292434. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1292434,
title = {Materials Data on Na2Ti2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2Ti2O5 is Chalcostibite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.60 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.69 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 trigonal pyramids that share corners with five TiO4 tetrahedra and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.33–2.42 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.87 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with three TiO4 tetrahedra and a cornercorner with one NaO4 trigonal pyramid. There is one shorter (1.74 Å) and three longer (1.86 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with three TiO4 tetrahedra and corners with three equivalent NaO4 trigonal pyramids. There are a spread of Ti–O bond distances ranging from 1.76–1.87 Å. In the third Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with three TiO4 tetrahedra and a cornercorner with one NaO4 trigonal pyramid. There are a spread of Ti–O bond distances ranging from 1.75–1.87 Å. In the fourth Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.75–1.86 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Na1+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Ti4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Ti4+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Ti4+ atoms.},
doi = {10.17188/1292434},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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