Materials Data on Sm3NbO7 by Materials Project

doi:10.17188/1290565

Title: Materials Data on Sm3NbO7 by Materials Project

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Abstract

Sm3NbO7 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to seven O2- atoms to form distorted SmO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, a cornercorner with one SmO7 pentagonal bipyramid, edges with two equivalent NbO6 octahedra, and edges with three equivalent SmO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of Sm–O bond distances ranging from 2.28–2.54 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.38–2.96 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent SmO7 pentagonal bipyramids, and edges with four equivalent SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of Nb–O bond distances ranging from 1.97–2.06 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- ismore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-756591

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; Sm3NbO7; Nb-O-Sm

OSTI Identifier:: 1290565

DOI:: https://doi.org/10.17188/1290565

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                    The Materials Project. Materials Data on Sm3NbO7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1290565.

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                    The Materials Project. Materials Data on Sm3NbO7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1290565

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                    The Materials Project. 2020.  
"Materials Data on Sm3NbO7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1290565.  https://www.osti.gov/servlets/purl/1290565. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1290565,

  title        = {Materials Data on Sm3NbO7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sm3NbO7 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to seven O2- atoms to form distorted SmO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, a cornercorner with one SmO7 pentagonal bipyramid, edges with two equivalent NbO6 octahedra, and edges with three equivalent SmO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of Sm–O bond distances ranging from 2.28–2.54 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.38–2.96 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent SmO7 pentagonal bipyramids, and edges with four equivalent SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of Nb–O bond distances ranging from 1.97–2.06 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of corner and edge-sharing OSm4 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Sm3+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of corner and edge-sharing OSm4 tetrahedra. In the fifth O2- site, O2- is bonded to three Sm3+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OSm3Nb tetrahedra.},

  doi          = {10.17188/1290565},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1290565

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