U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Na2Ti12O25 by Materials Project
Abstract
Na2Ti12O25 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.50–2.97 Å. There are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–30°. There are a spread of Ti–O bond distances ranging from 1.83–2.23 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–28°. There are a spread of Ti–O bond distances ranging from 1.84–2.18 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–33°. There are a spread of Ti–O bond distances ranging from 1.78–2.29 Å. In the fourth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.79–2.33 Å. In the fifthmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1221293
- 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; Na2Ti12O25; Na-O-Ti
- OSTI Identifier:
- 1719587
- DOI:
- https://doi.org/10.17188/1719587
Citation Formats
The Materials Project. Materials Data on Na2Ti12O25 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1719587.
The Materials Project. Materials Data on Na2Ti12O25 by Materials Project. United States. doi:https://doi.org/10.17188/1719587
The Materials Project. 2020.
"Materials Data on Na2Ti12O25 by Materials Project". United States. doi:https://doi.org/10.17188/1719587. https://www.osti.gov/servlets/purl/1719587. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1719587,
title = {Materials Data on Na2Ti12O25 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2Ti12O25 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.50–2.97 Å. There are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–30°. There are a spread of Ti–O bond distances ranging from 1.83–2.23 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–28°. There are a spread of Ti–O bond distances ranging from 1.84–2.18 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–33°. There are a spread of Ti–O bond distances ranging from 1.78–2.29 Å. In the fourth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.79–2.33 Å. In the fifth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.29 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Ti–O bond distances ranging from 1.81–2.27 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+ and two Ti4+ atoms. In the third O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one ONa2Ti2 tetrahedra, corners with three OTi4 trigonal pyramids, and edges with two equivalent OTi4 trigonal pyramids. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Ti4+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two Ti4+ atoms. In the ninth O2- site, O2- is bonded to two equivalent Na1+ and two Ti4+ atoms to form distorted ONa2Ti2 tetrahedra that share corners with two equivalent ONa2Ti2 tetrahedra, a cornercorner with one OTi4 trigonal pyramid, and an edgeedge with one OTi4 trigonal pyramid. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the eleventh O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the thirteenth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids and an edgeedge with one ONa2Ti2 tetrahedra.},
doi = {10.17188/1719587},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}