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Title: Materials Data on NaTi8O13 by Materials Project

Abstract

NaTi8O13 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with eighteen TiO6 octahedra and faces with eight TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–50°. There are six shorter (2.78 Å) and six longer (3.07 Å) Na–O bond lengths. There are two inequivalent Ti+3.12+ sites. In the first Ti+3.12+ site, Ti+3.12+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NaO12 cuboctahedra, corners with four TiO6 octahedra, edges with seven TiO6 octahedra, and a faceface with one NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Ti–O bond distances ranging from 1.95–2.13 Å. In the second Ti+3.12+ site, Ti+3.12+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent NaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, edges with six equivalent TiO6 octahedra, and a faceface with one NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 11°. There are three shorter (1.91 Å) and three longer (2.12 Å) Ti–O bond lengths. There are three inequivalent O2- sites. In the first O2- site,more » O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and four Ti+3.12+ atoms. In the second O2- site, O2- is bonded in an octahedral geometry to six equivalent Ti+3.12+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Ti+3.12+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-28649
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; NaTi8O13; Na-O-Ti
OSTI Identifier:
1202732
DOI:
https://doi.org/10.17188/1202732

Citation Formats

The Materials Project. Materials Data on NaTi8O13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202732.
The Materials Project. Materials Data on NaTi8O13 by Materials Project. United States. doi:https://doi.org/10.17188/1202732
The Materials Project. 2020. "Materials Data on NaTi8O13 by Materials Project". United States. doi:https://doi.org/10.17188/1202732. https://www.osti.gov/servlets/purl/1202732. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1202732,
title = {Materials Data on NaTi8O13 by Materials Project},
author = {The Materials Project},
abstractNote = {NaTi8O13 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with eighteen TiO6 octahedra and faces with eight TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–50°. There are six shorter (2.78 Å) and six longer (3.07 Å) Na–O bond lengths. There are two inequivalent Ti+3.12+ sites. In the first Ti+3.12+ site, Ti+3.12+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NaO12 cuboctahedra, corners with four TiO6 octahedra, edges with seven TiO6 octahedra, and a faceface with one NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Ti–O bond distances ranging from 1.95–2.13 Å. In the second Ti+3.12+ site, Ti+3.12+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent NaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, edges with six equivalent TiO6 octahedra, and a faceface with one NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 11°. There are three shorter (1.91 Å) and three longer (2.12 Å) Ti–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and four Ti+3.12+ atoms. In the second O2- site, O2- is bonded in an octahedral geometry to six equivalent Ti+3.12+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Ti+3.12+ atoms.},
doi = {10.17188/1202732},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}