Materials Data on NaYbSiO4 by Materials Project

doi:10.17188/1752580

Title: Materials Data on NaYbSiO4 by Materials Project

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Abstract

NaYbSiO4 is Ilmenite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four equivalent YbO6 pentagonal pyramids, corners with two equivalent SiO4 tetrahedra, edges with two equivalent NaO6 octahedra, edges with two equivalent YbO6 pentagonal pyramids, and edges with two equivalent SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.41–2.51 Å. Yb3+ is bonded to six O2- atoms to form YbO6 pentagonal pyramids that share corners with four equivalent NaO6 octahedra, corners with four equivalent YbO6 pentagonal pyramids, corners with four equivalent SiO4 tetrahedra, edges with two equivalent NaO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 65–69°. There are a spread of Yb–O bond distances ranging from 2.31–2.40 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent YbO6 pentagonal pyramids, edges with two equivalent NaO6 octahedra, and an edgeedge with one YbO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 60°. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bondmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1192434

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; NaYbSiO4; Na-O-Si-Yb

OSTI Identifier:: 1752580

DOI:: https://doi.org/10.17188/1752580

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                    The Materials Project. Materials Data on NaYbSiO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1752580.

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                    The Materials Project. Materials Data on NaYbSiO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1752580

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                    The Materials Project. 2020.  
"Materials Data on NaYbSiO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1752580.  https://www.osti.gov/servlets/purl/1752580. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1752580,

  title        = {Materials Data on NaYbSiO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaYbSiO4 is Ilmenite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four equivalent YbO6 pentagonal pyramids, corners with two equivalent SiO4 tetrahedra, edges with two equivalent NaO6 octahedra, edges with two equivalent YbO6 pentagonal pyramids, and edges with two equivalent SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.41–2.51 Å. Yb3+ is bonded to six O2- atoms to form YbO6 pentagonal pyramids that share corners with four equivalent NaO6 octahedra, corners with four equivalent YbO6 pentagonal pyramids, corners with four equivalent SiO4 tetrahedra, edges with two equivalent NaO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 65–69°. There are a spread of Yb–O bond distances ranging from 2.31–2.40 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent YbO6 pentagonal pyramids, edges with two equivalent NaO6 octahedra, and an edgeedge with one YbO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 60°. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two equivalent Yb3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Yb3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Yb3+, and one Si4+ atom.},

  doi          = {10.17188/1752580},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1752580

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