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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 distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent TiO5 trigonal bipyramids, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one TiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.86–2.15 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with three LiO4 tetrahedra, a cornercorner with one TiO5 trigonal bipyramid, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.93–2.07 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, a cornercorner with one TiO5 trigonal bipyramid, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one TiO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.92–2.07 Å. Ti3+more » is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two LiO4 tetrahedra, and an edgeedge with one TiO5 trigonal bipyramid. There are a spread of Ti–O bond distances ranging from 1.85–2.27 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 are a spread of B–O bond distances ranging from 1.35–1.43 Å. 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 1.34–1.44 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one B3+ atom. 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 two Li1+, one Ti3+, and one B3+ atom to form distorted corner-sharing OLi2TiB trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one B3+ atom. In the fifth O2- site, O2- is bonded to three Li1+ and one B3+ atom to form distorted corner-sharing OLi3B trigonal pyramids. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two equivalent Ti3+, and one B3+ atom.« less

Publication Date:
Other Number(s):
mp-770213
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:
1299592
DOI:
10.17188/1299592

Citation Formats

The Materials Project. Materials Data on Li3Ti(BO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1299592.
The Materials Project. Materials Data on Li3Ti(BO3)2 by Materials Project. United States. doi:10.17188/1299592.
The Materials Project. 2020. "Materials Data on Li3Ti(BO3)2 by Materials Project". United States. doi:10.17188/1299592. https://www.osti.gov/servlets/purl/1299592. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1299592,
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 distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent TiO5 trigonal bipyramids, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one TiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.86–2.15 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with three LiO4 tetrahedra, a cornercorner with one TiO5 trigonal bipyramid, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.93–2.07 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, a cornercorner with one TiO5 trigonal bipyramid, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one TiO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.92–2.07 Å. Ti3+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two LiO4 tetrahedra, and an edgeedge with one TiO5 trigonal bipyramid. There are a spread of Ti–O bond distances ranging from 1.85–2.27 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 are a spread of B–O bond distances ranging from 1.35–1.43 Å. 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 1.34–1.44 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one B3+ atom. 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 two Li1+, one Ti3+, and one B3+ atom to form distorted corner-sharing OLi2TiB trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one B3+ atom. In the fifth O2- site, O2- is bonded to three Li1+ and one B3+ atom to form distorted corner-sharing OLi3B trigonal pyramids. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two equivalent Ti3+, and one B3+ atom.},
doi = {10.17188/1299592},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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