Materials Data on Gd3TaO7 by Materials Project

doi:10.17188/1306177

Title: Materials Data on Gd3TaO7 by Materials Project

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Abstract

Gd3TaO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, corners with three equivalent GdO7 pentagonal bipyramids, edges with two equivalent TaO6 octahedra, and edges with two equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of Gd–O bond distances ranging from 2.25–2.67 Å. In the second Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.38 Å) and four longer (2.70 Å) Gd–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent GdO7 pentagonal bipyramids, and edges with four equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 33°. There is two shorter (1.98 Å) and four longer (2.00 Å) Ta–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. In themore »« less

Authors:: The Materials Project

Publication Date:: Fri Jul 21 00:00:00 EDT 2017

Other Number(s):: mp-779249

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; Gd3TaO7; Gd-O-Ta

OSTI Identifier:: 1306177

DOI:: https://doi.org/10.17188/1306177

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                    The Materials Project. Materials Data on Gd3TaO7 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1306177.

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                    The Materials Project. Materials Data on Gd3TaO7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1306177

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                    The Materials Project. 2017.  
"Materials Data on Gd3TaO7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1306177.  https://www.osti.gov/servlets/purl/1306177. Pub date:Fri Jul 21 00:00:00 EDT 2017

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@article{osti_1306177,

  title        = {Materials Data on Gd3TaO7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Gd3TaO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, corners with three equivalent GdO7 pentagonal bipyramids, edges with two equivalent TaO6 octahedra, and edges with two equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of Gd–O bond distances ranging from 2.25–2.67 Å. In the second Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.38 Å) and four longer (2.70 Å) Gd–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent GdO7 pentagonal bipyramids, and edges with four equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 33°. There is two shorter (1.98 Å) and four longer (2.00 Å) Ta–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Gd3+ and two equivalent Ta5+ atoms.},

  doi          = {10.17188/1306177},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 21 00:00:00 EDT 2017},

  month        = {Fri Jul 21 00:00:00 EDT 2017}

}

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DOI: https://doi.org/10.17188/1306177

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