Materials Data on Li3Ta5Cu2O15 by Materials Project

doi:10.17188/1297615

Title: Materials Data on Li3Ta5Cu2O15 by Materials Project

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Abstract

Li3Ta5Cu2O15 is pyrite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.09 Å) and three longer (2.35 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.06 Å) and three longer (2.32 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.08 Å) and three longer (2.38 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.06 Å) and three longer (2.32 Å) Li–O bond lengths. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.05 Å) and three longer (2.35 Å) Li–O bond lengths. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.06 Å) and three longer (2.32 Å) Li–Omore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-767456

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; Li3Ta5Cu2O15; Cu-Li-O-Ta

OSTI Identifier:: 1297615

DOI:: https://doi.org/10.17188/1297615

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                    The Materials Project. Materials Data on Li3Ta5Cu2O15 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1297615.

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                    The Materials Project. Materials Data on Li3Ta5Cu2O15 by Materials Project.  United States.  doi:https://doi.org/10.17188/1297615

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                    The Materials Project. 2020.  
"Materials Data on Li3Ta5Cu2O15 by Materials Project".  United States.  doi:https://doi.org/10.17188/1297615.  https://www.osti.gov/servlets/purl/1297615. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1297615,

  title        = {Materials Data on Li3Ta5Cu2O15 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li3Ta5Cu2O15 is pyrite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.09 Å) and three longer (2.35 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.06 Å) and three longer (2.32 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.08 Å) and three longer (2.38 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.06 Å) and three longer (2.32 Å) Li–O bond lengths. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.05 Å) and three longer (2.35 Å) Li–O bond lengths. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.06 Å) and three longer (2.32 Å) Li–O bond lengths. There are ten inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are three shorter (1.96 Å) and three longer (2.07 Å) Ta–O bond lengths. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are three shorter (1.96 Å) and three longer (2.07 Å) Ta–O bond lengths. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There are three shorter (1.94 Å) and three longer (2.10 Å) Ta–O bond lengths. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are three shorter (1.93 Å) and three longer (2.10 Å) Ta–O bond lengths. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–37°. There are three shorter (1.95 Å) and three longer (2.06 Å) Ta–O bond lengths. In the sixth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There are three shorter (1.94 Å) and three longer (2.07 Å) Ta–O bond lengths. In the seventh Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are three shorter (1.94 Å) and three longer (2.10 Å) Ta–O bond lengths. In the eighth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are three shorter (1.93 Å) and three longer (2.10 Å) Ta–O bond lengths. In the ninth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–37°. There are three shorter (1.96 Å) and three longer (2.07 Å) Ta–O bond lengths. In the tenth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are three shorter (1.95 Å) and three longer (2.07 Å) Ta–O bond lengths. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three equivalent O2- atoms. All Cu–O bond lengths are 2.03 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three equivalent O2- atoms. All Cu–O bond lengths are 2.03 Å. In the third Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three equivalent O2- atoms. All Cu–O bond lengths are 2.03 Å. In the fourth Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three equivalent O2- atoms. All Cu–O bond lengths are 2.03 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Ta5+ atoms. In the third O2- site, O2- is bonded to one Li1+, two Ta5+, and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OLiTa2Cu tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, two Ta5+, and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OLiTa2Cu tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two Ta5+, and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OLiTa2Cu tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, two Ta5+, and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OLiTa2Cu tetrahedra. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Ta5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Ta5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Ta5+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Ta5+ atoms.},

  doi          = {10.17188/1297615},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1297615

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