Materials Data on Sm3NbO7 by Materials Project

doi:10.17188/1290039

Title: Materials Data on Sm3NbO7 by Materials Project

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Abstract

Sm3NbO7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three 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 NbO6 octahedra, a cornercorner with one SmO7 pentagonal bipyramid, an edgeedge with one NbO6 octahedra, and edges with four SmO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Sm–O bond distances ranging from 2.35–2.49 Å. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.87 Å. In the third Sm3+ site, Sm3+ is bonded to seven O2- atoms to form distorted SmO7 pentagonal bipyramids that share corners with two NbO6 octahedra, a cornercorner with one SmO7 pentagonal bipyramid, edges with two NbO6 octahedra, and edges with four SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Sm–O bond distances ranging from 2.26–2.46 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners withmore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-755512

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:: 1290039

DOI:: https://doi.org/10.17188/1290039

Citation Formats


                    The Materials Project. Materials Data on Sm3NbO7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1290039.

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                    The Materials Project. Materials Data on Sm3NbO7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1290039

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                    The Materials Project. 2020.  
"Materials Data on Sm3NbO7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1290039.  https://www.osti.gov/servlets/purl/1290039. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1290039,

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

  author       = {The Materials Project},

  abstractNote = {Sm3NbO7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three 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 NbO6 octahedra, a cornercorner with one SmO7 pentagonal bipyramid, an edgeedge with one NbO6 octahedra, and edges with four SmO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Sm–O bond distances ranging from 2.35–2.49 Å. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.87 Å. In the third Sm3+ site, Sm3+ is bonded to seven O2- atoms to form distorted SmO7 pentagonal bipyramids that share corners with two NbO6 octahedra, a cornercorner with one SmO7 pentagonal bipyramid, edges with two NbO6 octahedra, and edges with four SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Sm–O bond distances ranging from 2.26–2.46 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four SmO7 pentagonal bipyramids, and edges with four SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There are four shorter (2.01 Å) and two longer (2.04 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four SmO7 pentagonal bipyramids, and edges with two equivalent SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There are a spread of Nb–O bond distances ranging from 2.00–2.07 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the seventh O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra.},

  doi          = {10.17188/1290039},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1290039

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