Materials Data on Li2TiNi3O8 by Materials Project

doi:10.17188/1303068

Title: Materials Data on Li2TiNi3O8 by Materials Project

Abstract

Li2TiNi3O8 is Spinel-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. 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 three equivalent TiO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.93–1.96 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent TiO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of Li–O bond distances ranging from 1.94–1.98 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six NiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.86–2.06 Å. There are three inequivalent Ni+3.33+ sites. In the first Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four NiO6 octahedra. Theremore »« less

Publication Date:: 2020-04-30

Other Number(s):: mp-775328

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; Li2TiNi3O8; Li-Ni-O-Ti

OSTI Identifier:: 1303068

DOI:: https://doi.org/10.17188/1303068

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                    The Materials Project. Materials Data on Li2TiNi3O8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1303068.

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                    The Materials Project. Materials Data on Li2TiNi3O8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1303068

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                    The Materials Project. 2020.  
"Materials Data on Li2TiNi3O8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1303068.  https://www.osti.gov/servlets/purl/1303068. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1303068,

  title        = {Materials Data on Li2TiNi3O8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li2TiNi3O8 is Spinel-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. 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 three equivalent TiO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.93–1.96 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent TiO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of Li–O bond distances ranging from 1.94–1.98 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six NiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.86–2.06 Å. There are three inequivalent Ni+3.33+ sites. In the first Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.89–2.13 Å. In the second Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.88–2.04 Å. In the third Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.87–1.91 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Ni+3.33+ atoms. In the second O2- site, O2- is bonded to one Li1+, one Ti4+, and two Ni+3.33+ atoms to form distorted OLiTiNi2 trigonal pyramids that share a cornercorner with one OLiNi3 tetrahedra, corners with five OLiTiNi2 trigonal pyramids, an edgeedge with one OLiNi3 tetrahedra, and an edgeedge with one OLiTiNi2 trigonal pyramid. In the third O2- site, O2- is bonded to one Li1+ and three Ni+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLiNi3 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Ni+3.33+ atoms. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Ni+3.33+ atoms to form distorted OLiTiNi2 trigonal pyramids that share a cornercorner with one OLiNi3 tetrahedra, corners with five OLiTiNi2 trigonal pyramids, an edgeedge with one OLiNi3 tetrahedra, and an edgeedge with one OLiTiNi2 trigonal pyramid. In the sixth O2- site, O2- is bonded to one Li1+ and three Ni+3.33+ atoms to form distorted OLiNi3 trigonal pyramids that share corners with three equivalent OLiNi3 tetrahedra, corners with five OLiTiNi2 trigonal pyramids, and an edgeedge with one OLiTiNi2 trigonal pyramid. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Ni+3.33+ atoms. In the eighth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Ni+3.33+ atoms to form distorted OLiTiNi2 trigonal pyramids that share corners with two equivalent OLiNi3 tetrahedra, corners with five OLiTiNi2 trigonal pyramids, and an edgeedge with one OLiNi3 trigonal pyramid.},

  doi          = {10.17188/1303068},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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The Materials Project

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)