Materials Data on Na3HoTi2Nb2O12 by Materials Project

doi:10.17188/1283218

Title: Materials Data on Na3HoTi2Nb2O12 by Materials Project

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Abstract

Na3HoTi2Nb2O12 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.91 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.76 Å. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.28–2.49 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one NbO6 octahedra and corners with five equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–35°. There are a spread of Ti–O bond distances ranging from 1.83–2.28 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 20–28°. There are a spread of Nb–O bond distances ranging from 1.92–2.10 Å. There are seven inequivalent O2-more »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-676988

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; Na3HoTi2Nb2O12; Ho-Na-Nb-O-Ti

OSTI Identifier:: 1283218

DOI:: https://doi.org/10.17188/1283218

Citation Formats


                    The Materials Project. Materials Data on Na3HoTi2Nb2O12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1283218.

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                    The Materials Project. Materials Data on Na3HoTi2Nb2O12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1283218

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                    The Materials Project. 2020.  
"Materials Data on Na3HoTi2Nb2O12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1283218.  https://www.osti.gov/servlets/purl/1283218. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1283218,

  title        = {Materials Data on Na3HoTi2Nb2O12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na3HoTi2Nb2O12 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.91 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.76 Å. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.28–2.49 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one NbO6 octahedra and corners with five equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–35°. There are a spread of Ti–O bond distances ranging from 1.83–2.28 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 20–28°. There are a spread of Nb–O bond distances ranging from 1.92–2.10 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ho3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Ho3+, and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Ho3+, and two equivalent Ti4+ atoms.},

  doi          = {10.17188/1283218},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1283218

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