Materials Data on TaGaBi2O7 by Materials Project

doi:10.17188/1724901

Title: Materials Data on TaGaBi2O7 by Materials Project

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Abstract

Bi2GaTaO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent GaO6 octahedra, and edges with six BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–46°. There are four shorter (2.00 Å) and two longer (2.02 Å) Ta–O bond lengths. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent GaO6 octahedra, corners with four equivalent TaO6 octahedra, and edges with six BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–48°. There are two shorter (2.02 Å) and four longer (2.06 Å) Ga–O bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with six BiO8 hexagonal bipyramids, edges with two equivalent GaO6 octahedra, and edges with four equivalent TaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.26–2.63 Å. In the second Bi3+ site, Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with sixmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1217939

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; TaGaBi2O7; Bi-Ga-O-Ta

OSTI Identifier:: 1724901

DOI:: https://doi.org/10.17188/1724901

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                    The Materials Project. Materials Data on TaGaBi2O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1724901.

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                    The Materials Project. Materials Data on TaGaBi2O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1724901

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                    The Materials Project. 2020.  
"Materials Data on TaGaBi2O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1724901.  https://www.osti.gov/servlets/purl/1724901. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1724901,

  title        = {Materials Data on TaGaBi2O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Bi2GaTaO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent GaO6 octahedra, and edges with six BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–46°. There are four shorter (2.00 Å) and two longer (2.02 Å) Ta–O bond lengths. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent GaO6 octahedra, corners with four equivalent TaO6 octahedra, and edges with six BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–48°. There are two shorter (2.02 Å) and four longer (2.06 Å) Ga–O bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with six BiO8 hexagonal bipyramids, edges with two equivalent GaO6 octahedra, and edges with four equivalent TaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.26–2.63 Å. In the second Bi3+ site, Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with six BiO8 hexagonal bipyramids, edges with two equivalent TaO6 octahedra, and edges with four equivalent GaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.30–2.61 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ga3+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+, one Ga3+, and two Bi3+ atoms. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form corner-sharing OBi4 tetrahedra.},

  doi          = {10.17188/1724901},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1724901

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