Materials Data on CaTiCuO4 by Materials Project

doi:10.17188/1721994

Title: Materials Data on CaTiCuO4 by Materials Project

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Abstract

CaTiCuO4 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.82 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and edges with four equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Ti–O bond distances ranging from 1.83–2.32 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent CuO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with four equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are four shorter (1.99 Å) and two longer (2.57 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to five equivalent Ca2+ and one Ti4+ atom. In the second O2- site, O2- is bonded to one Ti4+ and four equivalent Cu2+ atoms to form OTiCu4 square pyramids that share corners with four equivalent OTiCu4 square pyramids, corners with four equivalent OCa2Ti2Cu trigonal bipyramids, edges withmore »« less

Authors:: The Materials Project

Publication Date:: Thu Dec 27 00:00:00 EST 2018

Other Number(s):: mp-1147567

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; CaTiCuO4; Ca-Cu-O-Ti

OSTI Identifier:: 1721994

DOI:: https://doi.org/10.17188/1721994

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                    The Materials Project. Materials Data on CaTiCuO4 by Materials Project.  United States: N. p., 2018. 
        Web.  doi:10.17188/1721994.

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                    The Materials Project. Materials Data on CaTiCuO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1721994

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                    The Materials Project. 2018.  
"Materials Data on CaTiCuO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1721994.  https://www.osti.gov/servlets/purl/1721994. Pub date:Thu Dec 27 00:00:00 EST 2018

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@article{osti_1721994,

  title        = {Materials Data on CaTiCuO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaTiCuO4 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.82 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and edges with four equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Ti–O bond distances ranging from 1.83–2.32 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent CuO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with four equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are four shorter (1.99 Å) and two longer (2.57 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to five equivalent Ca2+ and one Ti4+ atom. In the second O2- site, O2- is bonded to one Ti4+ and four equivalent Cu2+ atoms to form OTiCu4 square pyramids that share corners with four equivalent OTiCu4 square pyramids, corners with four equivalent OCa2Ti2Cu trigonal bipyramids, edges with four equivalent OTiCu4 square pyramids, and edges with four equivalent OCa2Ti2Cu trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Ca2+, two equivalent Ti4+, and one Cu2+ atom to form distorted OCa2Ti2Cu trigonal bipyramids that share corners with two equivalent OTiCu4 square pyramids, corners with five equivalent OCa2Ti2Cu trigonal bipyramids, edges with two equivalent OTiCu4 square pyramids, and edges with four equivalent OCa2Ti2Cu trigonal bipyramids.},

  doi          = {10.17188/1721994},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Dec 27 00:00:00 EST 2018},

  month        = {Thu Dec 27 00:00:00 EST 2018}

}

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DOI: https://doi.org/10.17188/1721994

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