Materials Data on Li3Ti(BO3)2 by Materials Project

doi:10.17188/1299589

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

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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 »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-770209

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; Li3Ti(BO3)2; B-Li-O-Ti

OSTI Identifier:: 1299589

DOI:: https://doi.org/10.17188/1299589

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                    The Materials Project. Materials Data on Li3Ti(BO3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1299589.

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                    The Materials Project. Materials Data on Li3Ti(BO3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1299589

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                    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

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@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}

}

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DOI: https://doi.org/10.17188/1299589

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