Materials Data on SrNb6O16 by Materials Project

doi:10.17188/1190696

Title: Materials Data on SrNb6O16 by Materials Project

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Abstract

SrNb6O16 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.76 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and an edgeedge with one NbO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 4–51°. There are a spread of Nb–O bond distances ranging from 1.95–2.09 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and an edgeedge with one NbO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 21–42°. There are a spread of Nb–O bond distances ranging from 1.87–2.18 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and an edgeedge with one NbO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 16–51°. There are a spread of Nb–O bond distances ranging from 1.94–2.12 Å. In the fourth Nb5+ site,more »« less

Authors:: The Materials Project

Publication Date:: Fri Jul 17 00:00:00 EDT 2020

Other Number(s):: mp-14482

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; SrNb6O16; Nb-O-Sr

OSTI Identifier:: 1190696

DOI:: https://doi.org/10.17188/1190696

Citation Formats


                    The Materials Project. Materials Data on SrNb6O16 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1190696.

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                    The Materials Project. Materials Data on SrNb6O16 by Materials Project.  United States.  doi:https://doi.org/10.17188/1190696

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                    The Materials Project. 2020.  
"Materials Data on SrNb6O16 by Materials Project".  United States.  doi:https://doi.org/10.17188/1190696.  https://www.osti.gov/servlets/purl/1190696. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1190696,

  title        = {Materials Data on SrNb6O16 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SrNb6O16 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.76 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and an edgeedge with one NbO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 4–51°. There are a spread of Nb–O bond distances ranging from 1.95–2.09 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and an edgeedge with one NbO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 21–42°. There are a spread of Nb–O bond distances ranging from 1.87–2.18 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and an edgeedge with one NbO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 16–51°. There are a spread of Nb–O bond distances ranging from 1.94–2.12 Å. In the fourth Nb5+ site, Nb5+ is bonded to seven O2- atoms to form NbO7 pentagonal bipyramids that share corners with two equivalent NbO7 pentagonal bipyramids and edges with five NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.96–2.20 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Nb5+ atoms to form distorted corner-sharing OSr2Nb2 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sr2+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two equivalent Nb5+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms.},

  doi          = {10.17188/1190696},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 17 00:00:00 EDT 2020},

  month        = {Fri Jul 17 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1190696

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