Materials Data on Nd2Ti2O7 by Materials Project

doi:10.17188/1268988

Title: Materials Data on Nd2Ti2O7 by Materials Project

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Abstract

Nd2Ti2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nd3+ is bonded to eight O2- atoms to form distorted NdO8 hexagonal bipyramids that share edges with six equivalent NdO8 hexagonal bipyramids and edges with six equivalent TiO6 octahedra. There are two shorter (2.25 Å) and six longer (2.58 Å) Nd–O bond lengths. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and edges with six equivalent NdO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. All Ti–O bond lengths are 2.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to four equivalent Nd3+ atoms to form corner-sharing ONd4 tetrahedra.

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-555785

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; Nd2Ti2O7; Nd-O-Ti

OSTI Identifier:: 1268988

DOI:: https://doi.org/10.17188/1268988

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                    The Materials Project. Materials Data on Nd2Ti2O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1268988.

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                    The Materials Project. Materials Data on Nd2Ti2O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1268988

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                    The Materials Project. 2020.  
"Materials Data on Nd2Ti2O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1268988.  https://www.osti.gov/servlets/purl/1268988. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1268988,

  title        = {Materials Data on Nd2Ti2O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nd2Ti2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nd3+ is bonded to eight O2- atoms to form distorted NdO8 hexagonal bipyramids that share edges with six equivalent NdO8 hexagonal bipyramids and edges with six equivalent TiO6 octahedra. There are two shorter (2.25 Å) and six longer (2.58 Å) Nd–O bond lengths. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and edges with six equivalent NdO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. All Ti–O bond lengths are 2.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to four equivalent Nd3+ atoms to form corner-sharing ONd4 tetrahedra.},

  doi          = {10.17188/1268988},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1268988

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