Materials Data on Na5Sc(C2O7)2 by Materials Project

doi:10.17188/1662315

Title: Materials Data on Na5Sc(C2O7)2 by Materials Project

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Abstract

Na5Sc(C2O7)2 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a tetrahedral geometry to four equivalent O atoms. All Na–O bond lengths are 2.34 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.58 Å. Sc is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.21 Å) and four longer (2.26 Å) Sc–O bond lengths. C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three Na and one C atom. In the second O site, O is bonded in a water-like geometry to two equivalent Na atoms. In the third O site, O is bonded to two equivalent Na, one Sc, and one C atom to form distorted corner-sharing ONa2ScC tetrahedra. In the fourth O site, O is bonded in a distorted T-shaped geometry to onemore » Na, one Sc, and one C atom.« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1201367

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; Na5Sc(C2O7)2; C-Na-O-Sc

OSTI Identifier:: 1662315

DOI:: https://doi.org/10.17188/1662315

Citation Formats


                    The Materials Project. Materials Data on Na5Sc(C2O7)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1662315.

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                    The Materials Project. Materials Data on Na5Sc(C2O7)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1662315

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                    The Materials Project. 2020.  
"Materials Data on Na5Sc(C2O7)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1662315.  https://www.osti.gov/servlets/purl/1662315. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1662315,

  title        = {Materials Data on Na5Sc(C2O7)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na5Sc(C2O7)2 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a tetrahedral geometry to four equivalent O atoms. All Na–O bond lengths are 2.34 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.58 Å. Sc is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.21 Å) and four longer (2.26 Å) Sc–O bond lengths. C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three Na and one C atom. In the second O site, O is bonded in a water-like geometry to two equivalent Na atoms. In the third O site, O is bonded to two equivalent Na, one Sc, and one C atom to form distorted corner-sharing ONa2ScC tetrahedra. In the fourth O site, O is bonded in a distorted T-shaped geometry to one Na, one Sc, and one C atom.},

  doi          = {10.17188/1662315},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1662315

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