Materials Data on La3Ga5SiO14 by Materials Project

doi:10.17188/1686567

Title: Materials Data on La3Ga5SiO14 by Materials Project

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Abstract

La3Ga5SiO14 is Esseneite-like structured and crystallizes in the trigonal P3 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.97 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form distorted GaO4 tetrahedra that share corners with two equivalent GaO6 octahedra, a cornercorner with one GaO4 tetrahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–67°. There are a spread of Ga–O bond distances ranging from 1.84–1.96 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. All Ga–O bond lengths are 2.02 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There is one shorter (1.82 Å) and three longer (1.86 Å) Ga–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent GaO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.66 Å) Si–O bond length. There are six inequivalent O2- sites. In the firstmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1223148

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; La3Ga5SiO14; Ga-La-O-Si

OSTI Identifier:: 1686567

DOI:: https://doi.org/10.17188/1686567

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                    The Materials Project. Materials Data on La3Ga5SiO14 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1686567.

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                    The Materials Project. Materials Data on La3Ga5SiO14 by Materials Project.  United States.  doi:https://doi.org/10.17188/1686567

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                    The Materials Project. 2019.  
"Materials Data on La3Ga5SiO14 by Materials Project".  United States.  doi:https://doi.org/10.17188/1686567.  https://www.osti.gov/servlets/purl/1686567. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1686567,

  title        = {Materials Data on La3Ga5SiO14 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {La3Ga5SiO14 is Esseneite-like structured and crystallizes in the trigonal P3 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.97 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form distorted GaO4 tetrahedra that share corners with two equivalent GaO6 octahedra, a cornercorner with one GaO4 tetrahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–67°. There are a spread of Ga–O bond distances ranging from 1.84–1.96 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. All Ga–O bond lengths are 2.02 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There is one shorter (1.82 Å) and three longer (1.86 Å) Ga–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent GaO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.66 Å) Si–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent La3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to three equivalent La3+ and one Ga3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+, one Ga3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ga3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ga3+ atoms.},

  doi          = {10.17188/1686567},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1686567

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