Materials Data on Nd3TaO7 by Materials Project

doi:10.17188/1205642

Title: Materials Data on Nd3TaO7 by Materials Project

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Abstract

Nd3TaO7 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.75 Å. In the second Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, a cornercorner with one NdO7 pentagonal bipyramid, edges with two equivalent TaO6 octahedra, and edges with three equivalent NdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Nd–O bond distances ranging from 2.31–2.62 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent NdO7 pentagonal bipyramids, and edges with four equivalent NdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There are four shorter (2.00 Å) and two longer (2.03 Å) Ta–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nd3+ and two equivalent Ta5+ atoms. In the second O2-more »« less

Authors:: The Materials Project

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

Other Number(s):: mp-31417

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; Nd3TaO7; Nd-O-Ta

OSTI Identifier:: 1205642

DOI:: https://doi.org/10.17188/1205642

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                    The Materials Project. Materials Data on Nd3TaO7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1205642.

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                    The Materials Project. Materials Data on Nd3TaO7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1205642

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                    The Materials Project. 2020.  
"Materials Data on Nd3TaO7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1205642.  https://www.osti.gov/servlets/purl/1205642. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1205642,

  title        = {Materials Data on Nd3TaO7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nd3TaO7 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.75 Å. In the second Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, a cornercorner with one NdO7 pentagonal bipyramid, edges with two equivalent TaO6 octahedra, and edges with three equivalent NdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Nd–O bond distances ranging from 2.31–2.62 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent NdO7 pentagonal bipyramids, and edges with four equivalent NdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There are four shorter (2.00 Å) and two longer (2.03 Å) Ta–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nd3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra. In the third O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Ta5+ atom.},

  doi          = {10.17188/1205642},

  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/10.17188/1205642

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