Materials Data on NdTiO3 by Materials Project

doi:10.17188/1205494

Title: Materials Data on NdTiO3 by Materials Project

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Abstract

NdTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.75 Å. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–31°. There are two shorter (2.04 Å) and four longer (2.06 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Nd2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to two equivalent Nd2+ and two equivalent Ti4+ atoms to form distorted corner-sharing ONd2Ti2 tetrahedra.

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-3119

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; NdTiO3; Nd-O-Ti

OSTI Identifier:: 1205494

DOI:: https://doi.org/10.17188/1205494

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                    The Materials Project. Materials Data on NdTiO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1205494.

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                    The Materials Project. Materials Data on NdTiO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1205494

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                    The Materials Project. 2020.  
"Materials Data on NdTiO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1205494.  https://www.osti.gov/servlets/purl/1205494. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1205494,

  title        = {Materials Data on NdTiO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NdTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.75 Å. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–31°. There are two shorter (2.04 Å) and four longer (2.06 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Nd2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to two equivalent Nd2+ and two equivalent Ti4+ atoms to form distorted corner-sharing ONd2Ti2 tetrahedra.},

  doi          = {10.17188/1205494},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1205494

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