Materials Data on Na2Nd2Ti3O10 by Materials Project

doi:10.17188/1277715

Title: Materials Data on Na2Nd2Ti3O10 by Materials Project

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Abstract

Na2Nd2Ti3O10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–3.01 Å. Nd3+ is bonded to twelve O2- atoms to form distorted NdO12 cuboctahedra that share corners with eight equivalent NdO12 cuboctahedra, faces with five equivalent NdO12 cuboctahedra, and faces with four equivalent TiO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.52–2.90 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.76–2.28 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and faces with eight equivalent NdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.93 Å) and two longer (1.94 Å) Ti–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, two equivalent Nd3+, and two equivalent Ti4+ atoms. In the second O2-more »« less

Authors:: The Materials Project

Publication Date:: 2017-05-10

Other Number(s):: mp-6119

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; Na2Nd2Ti3O10; Na-Nd-O-Ti

OSTI Identifier:: 1277715

DOI:: https://doi.org/10.17188/1277715

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                    The Materials Project. Materials Data on Na2Nd2Ti3O10 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1277715.

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                    The Materials Project. Materials Data on Na2Nd2Ti3O10 by Materials Project.  United States.  doi:https://doi.org/10.17188/1277715

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                    The Materials Project. 2017.  
"Materials Data on Na2Nd2Ti3O10 by Materials Project".  United States.  doi:https://doi.org/10.17188/1277715.  https://www.osti.gov/servlets/purl/1277715. Pub date:Wed May 10 00:00:00 EDT 2017

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@article{osti_1277715,

  title        = {Materials Data on Na2Nd2Ti3O10 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na2Nd2Ti3O10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–3.01 Å. Nd3+ is bonded to twelve O2- atoms to form distorted NdO12 cuboctahedra that share corners with eight equivalent NdO12 cuboctahedra, faces with five equivalent NdO12 cuboctahedra, and faces with four equivalent TiO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.52–2.90 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.76–2.28 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and faces with eight equivalent NdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.93 Å) and two longer (1.94 Å) Ti–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, two equivalent Nd3+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to five equivalent Na1+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing ONa5Ti octahedra. The corner-sharing octahedral tilt angles are 5°. In the third O2- site, O2- is bonded in a linear geometry to four equivalent Nd3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Nd3+ and two Ti4+ atoms.},

  doi          = {10.17188/1277715},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1277715

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