Materials Data on GdBO3 by Materials Project

doi:10.17188/1717937

Title: Materials Data on GdBO3 by Materials Project

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Abstract

GdBO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to eight O2- atoms to form GdO8 hexagonal bipyramids that share corners with two equivalent GdO8 hexagonal bipyramids, corners with two equivalent BO4 tetrahedra, edges with six equivalent GdO8 hexagonal bipyramids, and edges with four BO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.33–2.49 Å. In the second Gd3+ site, Gd3+ is bonded to eight O2- atoms to form distorted GdO8 hexagonal bipyramids that share corners with two GdO8 hexagonal bipyramids, corners with two BO4 tetrahedra, edges with six GdO8 hexagonal bipyramids, and edges with four BO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.31–2.52 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two GdO8 hexagonal bipyramids, corners with two BO4 tetrahedra, and edges with four GdO8 hexagonal bipyramids. There is two shorter (1.46 Å) and two longer (1.52 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to formmore »« less

Authors:: The Materials Project

Publication Date:: Fri Jan 11 00:00:00 EST 2019

Other Number(s):: mp-1194303

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; GdBO3; B-Gd-O

OSTI Identifier:: 1717937

DOI:: https://doi.org/10.17188/1717937

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                    The Materials Project. Materials Data on GdBO3 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1717937.

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                    The Materials Project. Materials Data on GdBO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1717937

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                    The Materials Project. 2019.  
"Materials Data on GdBO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1717937.  https://www.osti.gov/servlets/purl/1717937. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1717937,

  title        = {Materials Data on GdBO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {GdBO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to eight O2- atoms to form GdO8 hexagonal bipyramids that share corners with two equivalent GdO8 hexagonal bipyramids, corners with two equivalent BO4 tetrahedra, edges with six equivalent GdO8 hexagonal bipyramids, and edges with four BO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.33–2.49 Å. In the second Gd3+ site, Gd3+ is bonded to eight O2- atoms to form distorted GdO8 hexagonal bipyramids that share corners with two GdO8 hexagonal bipyramids, corners with two BO4 tetrahedra, edges with six GdO8 hexagonal bipyramids, and edges with four BO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.31–2.52 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two GdO8 hexagonal bipyramids, corners with two BO4 tetrahedra, and edges with four GdO8 hexagonal bipyramids. There is two shorter (1.46 Å) and two longer (1.52 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent GdO8 hexagonal bipyramids, corners with two equivalent BO4 tetrahedra, and edges with four GdO8 hexagonal bipyramids. There is two shorter (1.46 Å) and two longer (1.52 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Gd3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Gd3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Gd3+ and two equivalent B3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Gd3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Gd3+ and one B3+ atom.},

  doi          = {10.17188/1717937},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jan 11 00:00:00 EST 2019},

  month        = {Fri Jan 11 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1717937

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