Materials Data on Ti3CuO8 by Materials Project

doi:10.17188/1663914

Title: Materials Data on Ti3CuO8 by Materials Project

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Abstract

Ti3CuO8 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There is four shorter (1.95 Å) and two longer (2.00 Å) Ti–O bond length. In the second Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with four equivalent TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. There are a spread of Ti–O bond distances ranging from 1.95–2.03 Å. Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with four equivalent CuO6 octahedra and edges with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There is two shorter (1.91 Å) and four longer (1.94 Å) Cu–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to three Ti atoms. In the secondmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-1103016

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; Ti3CuO8; Cu-O-Ti

OSTI Identifier:: 1663914

DOI:: https://doi.org/10.17188/1663914

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                    The Materials Project. Materials Data on Ti3CuO8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1663914.

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                    The Materials Project. Materials Data on Ti3CuO8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1663914

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                    The Materials Project. 2020.  
"Materials Data on Ti3CuO8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1663914.  https://www.osti.gov/servlets/purl/1663914. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1663914,

  title        = {Materials Data on Ti3CuO8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ti3CuO8 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There is four shorter (1.95 Å) and two longer (2.00 Å) Ti–O bond length. In the second Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with four equivalent TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. There are a spread of Ti–O bond distances ranging from 1.95–2.03 Å. Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with four equivalent CuO6 octahedra and edges with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There is two shorter (1.91 Å) and four longer (1.94 Å) Cu–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to three Ti atoms. In the second O site, O is bonded in a distorted T-shaped geometry to two equivalent Ti and one Cu atom. In the third O site, O is bonded in a distorted T-shaped geometry to one Ti and two equivalent Cu atoms. In the fourth O site, O is bonded in a distorted T-shaped geometry to three Ti atoms.},

  doi          = {10.17188/1663914},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1663914

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