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Title: Materials Data on Li2Ti7Nb6O30 by Materials Project

Abstract

Li2Ti7Nb6O30 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.07 Å) and three longer (2.38 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (1.95 Å) and three longer (2.45 Å) Li–O bond lengths. There are seven inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (1.88 Å) and three longer (2.13 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–47°. There are three shorter (1.87 Å) and three longer (2.16 Å) Ti–O bond lengths. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There is three shorter (1.89 Å) and three longer (2.10 Å) Ti–O bond length. In the fourth Ti4+ site, Ti4+ is bonded to six O2-more » atoms to form TiO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–47°. There are three shorter (1.87 Å) and three longer (2.15 Å) Ti–O bond lengths. In the fifth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There is three shorter (1.89 Å) and three longer (2.10 Å) Ti–O bond length. In the sixth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (1.87 Å) and three longer (2.13 Å) Ti–O bond lengths. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are three shorter (1.85 Å) and three longer (2.15 Å) Ti–O bond lengths. There are six inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–47°. There are three shorter (1.94 Å) and three longer (2.13 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 33–47°. There are three shorter (1.94 Å) and three longer (2.13 Å) Nb–O bond lengths. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–42°. There are three shorter (1.97 Å) and three longer (2.04 Å) Nb–O bond lengths. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 36°. There are three shorter (1.94 Å) and three longer (2.10 Å) Nb–O bond lengths. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–42°. There are three shorter (1.94 Å) and three longer (2.10 Å) Nb–O bond lengths. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–35°. There are three shorter (1.93 Å) and three longer (2.09 Å) Nb–O bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Ti4+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ti4+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two Ti4+ and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ti4+, and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Nb5+ atoms.« less

Publication Date:
Other Number(s):
mp-759382
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; Li2Ti7Nb6O30; Li-Nb-O-Ti
OSTI Identifier:
1291406
DOI:
10.17188/1291406

Citation Formats

The Materials Project. Materials Data on Li2Ti7Nb6O30 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291406.
The Materials Project. Materials Data on Li2Ti7Nb6O30 by Materials Project. United States. doi:10.17188/1291406.
The Materials Project. 2020. "Materials Data on Li2Ti7Nb6O30 by Materials Project". United States. doi:10.17188/1291406. https://www.osti.gov/servlets/purl/1291406. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1291406,
title = {Materials Data on Li2Ti7Nb6O30 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2Ti7Nb6O30 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.07 Å) and three longer (2.38 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (1.95 Å) and three longer (2.45 Å) Li–O bond lengths. There are seven inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (1.88 Å) and three longer (2.13 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–47°. There are three shorter (1.87 Å) and three longer (2.16 Å) Ti–O bond lengths. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There is three shorter (1.89 Å) and three longer (2.10 Å) Ti–O bond length. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–47°. There are three shorter (1.87 Å) and three longer (2.15 Å) Ti–O bond lengths. In the fifth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There is three shorter (1.89 Å) and three longer (2.10 Å) Ti–O bond length. In the sixth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (1.87 Å) and three longer (2.13 Å) Ti–O bond lengths. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are three shorter (1.85 Å) and three longer (2.15 Å) Ti–O bond lengths. There are six inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–47°. There are three shorter (1.94 Å) and three longer (2.13 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 33–47°. There are three shorter (1.94 Å) and three longer (2.13 Å) Nb–O bond lengths. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–42°. There are three shorter (1.97 Å) and three longer (2.04 Å) Nb–O bond lengths. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 36°. There are three shorter (1.94 Å) and three longer (2.10 Å) Nb–O bond lengths. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–42°. There are three shorter (1.94 Å) and three longer (2.10 Å) Nb–O bond lengths. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–35°. There are three shorter (1.93 Å) and three longer (2.09 Å) Nb–O bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Ti4+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ti4+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two Ti4+ and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ti4+, and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Nb5+ atoms.},
doi = {10.17188/1291406},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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