Materials Data on Li2TiCuO4 by Materials Project

doi:10.17188/1290842

Title: Materials Data on Li2TiCuO4 by Materials Project

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Abstract

Li2TiCuO4 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to six O2- atoms. There are four shorter (1.99 Å) and two longer (2.68 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are four shorter (2.02 Å) and two longer (2.32 Å) Li–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There is four shorter (1.99 Å) and two longer (2.00 Å) Ti–O bond length. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent CuO6 octahedra, edges with four equivalent LiO6more »« less

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-757583

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; Li2TiCuO4; Cu-Li-O-Ti

OSTI Identifier:: 1290842

DOI:: https://doi.org/10.17188/1290842

Citation Formats


                    The Materials Project. Materials Data on Li2TiCuO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1290842.

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                    The Materials Project. Materials Data on Li2TiCuO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1290842

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                    The Materials Project. 2020.  
"Materials Data on Li2TiCuO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1290842.  https://www.osti.gov/servlets/purl/1290842. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1290842,

  title        = {Materials Data on Li2TiCuO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li2TiCuO4 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to six O2- atoms. There are four shorter (1.99 Å) and two longer (2.68 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are four shorter (2.02 Å) and two longer (2.32 Å) Li–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There is four shorter (1.99 Å) and two longer (2.00 Å) Ti–O bond length. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent CuO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are four shorter (2.02 Å) and two longer (2.37 Å) Cu–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, one Ti4+, and two equivalent Cu2+ atoms. There are two shorter (2.02 Å) and one longer (2.68 Å) O–Li bond lengths. In the second O2- site, O2- is bonded to three Li1+, two equivalent Ti4+, and one Cu2+ atom to form a mixture of edge and corner-sharing OLi3Ti2Cu octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, one Ti4+, and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded to three Li1+, two equivalent Ti4+, and one Cu2+ atom to form a mixture of edge and corner-sharing OLi3Ti2Cu octahedra. The corner-sharing octahedra tilt angles range from 0–2°. The O–Li bond length is 2.32 Å. The O–Cu bond length is 2.37 Å. In the fifth O2- site, O2- is bonded to three Li1+, two equivalent Ti4+, and one Cu2+ atom to form a mixture of edge and corner-sharing OLi3Ti2Cu octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (1.99 Å) and one longer (2.32 Å) O–Li bond lengths. Both O–Ti bond lengths are 1.99 Å. The O–Cu bond length is 2.37 Å. In the sixth O2- site, O2- is bonded to three Li1+, two equivalent Ti4+, and one Cu2+ atom to form a mixture of edge and corner-sharing OLi3Ti2Cu octahedra. The corner-sharing octahedra tilt angles range from 0–2°. Both O–Li bond lengths are 1.99 Å. Both O–Ti bond lengths are 1.99 Å.},

  doi          = {10.17188/1290842},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1290842

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