Materials Data on Lu3TaO7 by Materials Project

doi:10.17188/1306053

Title: Materials Data on Lu3TaO7 by Materials Project

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Abstract

Lu3TaO7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Lu–O bond distances ranging from 2.27–2.36 Å. In the second Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, corners with three equivalent LuO7 pentagonal bipyramids, edges with two equivalent TaO6 octahedra, and edges with two equivalent LuO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–45°. There are a spread of Lu–O bond distances ranging from 2.18–2.59 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent LuO7 pentagonal bipyramids, and edges with four equivalent LuO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of Ta–O bond distances ranging from 1.94–2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Lu3+ and one Ta5+ atom to form distorted OLu3Ta tetrahedra that share corners with four equivalent OLu4 tetrahedramore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-01

Other Number(s):: mp-779145

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; Lu3TaO7; Lu-O-Ta

OSTI Identifier:: 1306053

DOI:: https://doi.org/10.17188/1306053

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                    The Materials Project. Materials Data on Lu3TaO7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1306053.

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                    The Materials Project. Materials Data on Lu3TaO7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1306053

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                    The Materials Project. 2020.  
"Materials Data on Lu3TaO7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1306053.  https://www.osti.gov/servlets/purl/1306053. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1306053,

  title        = {Materials Data on Lu3TaO7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Lu3TaO7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Lu–O bond distances ranging from 2.27–2.36 Å. In the second Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, corners with three equivalent LuO7 pentagonal bipyramids, edges with two equivalent TaO6 octahedra, and edges with two equivalent LuO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–45°. There are a spread of Lu–O bond distances ranging from 2.18–2.59 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent LuO7 pentagonal bipyramids, and edges with four equivalent LuO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of Ta–O bond distances ranging from 1.94–2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Lu3+ and one Ta5+ atom to form distorted OLu3Ta tetrahedra that share corners with four equivalent OLu4 tetrahedra and edges with four OLu3Ta tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Lu3+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded to four Lu3+ atoms to form a mixture of corner and edge-sharing OLu4 tetrahedra.},

  doi          = {10.17188/1306053},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1306053

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