skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on RbNa3Li12Ti4O16 by Materials Project

Abstract

RbNa3Li12Ti4O16 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Rb–O bond lengths are 2.95 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Na–O bond lengths are 2.81 Å. In the second Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.65 Å) and four longer (2.82 Å) Na–O bond lengths. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent TiO4 tetrahedra, corners with four equivalent LiO4 trigonal pyramids, and edges with two equivalent LiO4 trigonal pyramids. There are one shorter (1.97 Å) and three longer (2.05 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent TiO4 tetrahedra, corners with four equivalent LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and anmore » edgeedge with one TiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.15 Å. Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent LiO4 trigonal pyramids, and edges with two equivalent LiO4 trigonal pyramids. All Ti–O bond lengths are 1.84 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, three Li1+, and one Ti4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Rb1+, one Na1+, three Li1+, and one Ti4+ atom. In the third O2- site, O2- is bonded to two equivalent Na1+, three Li1+, and one Ti4+ atom to form a mixture of distorted corner and edge-sharing ONa2Li3Ti octahedra. The corner-sharing octahedral tilt angles are 67°.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-774749
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; RbNa3Li12Ti4O16; Li-Na-O-Rb-Ti
OSTI Identifier:
1302657
DOI:
10.17188/1302657

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on RbNa3Li12Ti4O16 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1302657.
Persson, Kristin, & Project, Materials. Materials Data on RbNa3Li12Ti4O16 by Materials Project. United States. doi:10.17188/1302657.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on RbNa3Li12Ti4O16 by Materials Project". United States. doi:10.17188/1302657. https://www.osti.gov/servlets/purl/1302657. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1302657,
title = {Materials Data on RbNa3Li12Ti4O16 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {RbNa3Li12Ti4O16 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Rb–O bond lengths are 2.95 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Na–O bond lengths are 2.81 Å. In the second Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.65 Å) and four longer (2.82 Å) Na–O bond lengths. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent TiO4 tetrahedra, corners with four equivalent LiO4 trigonal pyramids, and edges with two equivalent LiO4 trigonal pyramids. There are one shorter (1.97 Å) and three longer (2.05 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent TiO4 tetrahedra, corners with four equivalent LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one TiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.15 Å. Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent LiO4 trigonal pyramids, and edges with two equivalent LiO4 trigonal pyramids. All Ti–O bond lengths are 1.84 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, three Li1+, and one Ti4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Rb1+, one Na1+, three Li1+, and one Ti4+ atom. In the third O2- site, O2- is bonded to two equivalent Na1+, three Li1+, and one Ti4+ atom to form a mixture of distorted corner and edge-sharing ONa2Li3Ti octahedra. The corner-sharing octahedral tilt angles are 67°.},
doi = {10.17188/1302657},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

Dataset:

Save / Share: