Materials Data on Nd3ReO7 by Materials Project

doi:10.17188/1192514

Title: Materials Data on Nd3ReO7 by Materials Project

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Abstract

Nd3ReO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 pentagonal bipyramids that share corners with two equivalent ReO6 octahedra, corners with three equivalent NdO7 pentagonal bipyramids, edges with two equivalent ReO6 octahedra, and edges with two equivalent NdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There are a spread of Nd–O bond distances ranging from 2.31–2.62 Å. In the second Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.75 Å) Nd–O bond lengths. Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with two equivalent ReO6 octahedra, corners with four equivalent NdO7 pentagonal bipyramids, and edges with four equivalent NdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There is four shorter (1.98 Å) and two longer (2.00 Å) Re–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In themore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-17451

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; Nd3ReO7; Nd-O-Re

OSTI Identifier:: 1192514

DOI:: https://doi.org/10.17188/1192514

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                    The Materials Project. Materials Data on Nd3ReO7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1192514.

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                    The Materials Project. Materials Data on Nd3ReO7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1192514

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                    The Materials Project. 2020.  
"Materials Data on Nd3ReO7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1192514.  https://www.osti.gov/servlets/purl/1192514. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1192514,

  title        = {Materials Data on Nd3ReO7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nd3ReO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 pentagonal bipyramids that share corners with two equivalent ReO6 octahedra, corners with three equivalent NdO7 pentagonal bipyramids, edges with two equivalent ReO6 octahedra, and edges with two equivalent NdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There are a spread of Nd–O bond distances ranging from 2.31–2.62 Å. In the second Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.75 Å) Nd–O bond lengths. Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with two equivalent ReO6 octahedra, corners with four equivalent NdO7 pentagonal bipyramids, and edges with four equivalent NdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There is four shorter (1.98 Å) and two longer (2.00 Å) Re–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Re5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nd3+ and two equivalent Re5+ atoms.},

  doi          = {10.17188/1192514},

  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/10.17188/1192514

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