Materials Data on SrNb2O6 by Materials Project

doi:10.17188/1208274

Title: Materials Data on SrNb2O6 by Materials Project

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Abstract

SrNb2O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.70 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 21–44°. There are a spread of Nb–O bond distances ranging from 1.89–2.21 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 21–41°. There are a spread of Nb–O bond distances ranging from 1.88–2.21 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinatemore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 22 00:00:00 EDT 2020

Other Number(s):: mp-4591

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; SrNb2O6; Nb-O-Sr

OSTI Identifier:: 1208274

DOI:: https://doi.org/10.17188/1208274

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                    The Materials Project. Materials Data on SrNb2O6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1208274.

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                    The Materials Project. Materials Data on SrNb2O6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1208274

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                    The Materials Project. 2020.  
"Materials Data on SrNb2O6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1208274.  https://www.osti.gov/servlets/purl/1208274. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1208274,

  title        = {Materials Data on SrNb2O6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SrNb2O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.70 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 21–44°. There are a spread of Nb–O bond distances ranging from 1.89–2.21 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 21–41°. There are a spread of Nb–O bond distances ranging from 1.88–2.21 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Nb5+ atoms.},

  doi          = {10.17188/1208274},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 22 00:00:00 EDT 2020},

  month        = {Wed Jul 22 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1208274

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