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Title: Materials Data on Na5Ti3O8 by Materials Project

Abstract

Na5Ti3O8 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent TiO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are two shorter (2.38 Å) and four longer (2.48 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 16°. All Na–O bond lengths are 2.23 Å. In the third Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 16°. All Na–O bond lengths are 2.29 Å. Ti+3.67+ is bonded to six O2- atoms to form TiO6 octahedra that share corners withmore » six equivalent NaO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are four shorter (2.02 Å) and two longer (2.10 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Ti+3.67+ atoms to form ONa3Ti3 octahedra that share corners with six equivalent ONa3Ti3 octahedra and edges with twelve equivalent ONa4Ti2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four Na1+ and two equivalent Ti+3.67+ atoms to form distorted ONa4Ti2 octahedra that share corners with six equivalent ONa4Ti2 octahedra and edges with twelve ONa3Ti3 octahedra. The corner-sharing octahedral tilt angles are 0°.« less

Authors:
Publication Date:
Other Number(s):
mp-759473
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; Na5Ti3O8; Na-O-Ti
OSTI Identifier:
1291431
DOI:
https://doi.org/10.17188/1291431

Citation Formats

The Materials Project. Materials Data on Na5Ti3O8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291431.
The Materials Project. Materials Data on Na5Ti3O8 by Materials Project. United States. doi:https://doi.org/10.17188/1291431
The Materials Project. 2020. "Materials Data on Na5Ti3O8 by Materials Project". United States. doi:https://doi.org/10.17188/1291431. https://www.osti.gov/servlets/purl/1291431. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1291431,
title = {Materials Data on Na5Ti3O8 by Materials Project},
author = {The Materials Project},
abstractNote = {Na5Ti3O8 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent TiO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are two shorter (2.38 Å) and four longer (2.48 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 16°. All Na–O bond lengths are 2.23 Å. In the third Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 16°. All Na–O bond lengths are 2.29 Å. Ti+3.67+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are four shorter (2.02 Å) and two longer (2.10 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Ti+3.67+ atoms to form ONa3Ti3 octahedra that share corners with six equivalent ONa3Ti3 octahedra and edges with twelve equivalent ONa4Ti2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four Na1+ and two equivalent Ti+3.67+ atoms to form distorted ONa4Ti2 octahedra that share corners with six equivalent ONa4Ti2 octahedra and edges with twelve ONa3Ti3 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1291431},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}