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Title: Materials Data on Li3Ti(BO3)2 by Materials Project

Abstract

Li3Ti(BO3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one TiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.12 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.23 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with three equivalent TiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.03 Å. Ti3+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with four LiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.01 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.34 Å) and two longermore » (1.42 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Ti3+, and one B3+ atom to form distorted OLi2TiB tetrahedra that share corners with four equivalent OLi2TiB tetrahedra and a cornercorner with one OLi3B trigonal pyramid. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one B3+ atom. In the third O2- site, O2- is bonded to three Li1+ and one B3+ atom to form distorted OLi3B trigonal pyramids that share corners with two OLi2TiB tetrahedra and an edgeedge with one OLi3B trigonal pyramid. In the fourth O2- site, O2- is bonded to two Li1+, one Ti3+, and one B3+ atom to form distorted OLi2TiB tetrahedra that share corners with four equivalent OLi2TiB tetrahedra and a cornercorner with one OLi3B trigonal pyramid. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one B3+ atom.« less

Publication Date:
Other Number(s):
mp-770209
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; Li3Ti(BO3)2; B-Li-O-Ti
OSTI Identifier:
1299589
DOI:
https://doi.org/10.17188/1299589

Citation Formats

The Materials Project. Materials Data on Li3Ti(BO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1299589.
The Materials Project. Materials Data on Li3Ti(BO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1299589
The Materials Project. 2020. "Materials Data on Li3Ti(BO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1299589. https://www.osti.gov/servlets/purl/1299589. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1299589,
title = {Materials Data on Li3Ti(BO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3Ti(BO3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one TiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.12 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.23 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with three equivalent TiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.03 Å. Ti3+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with four LiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.01 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.34 Å) and two longer (1.42 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Ti3+, and one B3+ atom to form distorted OLi2TiB tetrahedra that share corners with four equivalent OLi2TiB tetrahedra and a cornercorner with one OLi3B trigonal pyramid. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one B3+ atom. In the third O2- site, O2- is bonded to three Li1+ and one B3+ atom to form distorted OLi3B trigonal pyramids that share corners with two OLi2TiB tetrahedra and an edgeedge with one OLi3B trigonal pyramid. In the fourth O2- site, O2- is bonded to two Li1+, one Ti3+, and one B3+ atom to form distorted OLi2TiB tetrahedra that share corners with four equivalent OLi2TiB tetrahedra and a cornercorner with one OLi3B trigonal pyramid. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one B3+ atom.},
doi = {10.17188/1299589},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}