Materials Data on Y4GeO10 by Materials Project

doi:10.17188/1748669

Title: Materials Data on Y4GeO10 by Materials Project

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Abstract

Y4GeO10 is Baddeleyite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Y–O bond distances ranging from 2.26–2.53 Å. In the second Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share corners with two equivalent YO7 pentagonal bipyramids, corners with two equivalent GeO4 tetrahedra, and edges with four YO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.25–2.44 Å. In the third Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one GeO4 tetrahedra and edges with five YO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.26–2.35 Å. In the fourth Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share corners with two equivalent YO7 pentagonal bipyramids, corners with three equivalent GeO4 tetrahedra, and edges with three YO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.27–2.43 Å. Gemore »« less

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-1216141

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; Y4GeO10; Ge-O-Y

OSTI Identifier:: 1748669

DOI:: https://doi.org/10.17188/1748669

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                    The Materials Project. Materials Data on Y4GeO10 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1748669.

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                    The Materials Project. Materials Data on Y4GeO10 by Materials Project.  United States.  doi:https://doi.org/10.17188/1748669

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                    The Materials Project. 2020.  
"Materials Data on Y4GeO10 by Materials Project".  United States.  doi:https://doi.org/10.17188/1748669.  https://www.osti.gov/servlets/purl/1748669. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1748669,

  title        = {Materials Data on Y4GeO10 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Y4GeO10 is Baddeleyite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Y–O bond distances ranging from 2.26–2.53 Å. In the second Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share corners with two equivalent YO7 pentagonal bipyramids, corners with two equivalent GeO4 tetrahedra, and edges with four YO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.25–2.44 Å. In the third Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one GeO4 tetrahedra and edges with five YO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.26–2.35 Å. In the fourth Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share corners with two equivalent YO7 pentagonal bipyramids, corners with three equivalent GeO4 tetrahedra, and edges with three YO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.27–2.43 Å. Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with six YO7 pentagonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.76–1.82 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Y and one Ge atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two Y and one Ge atom. In the third O site, O is bonded to four Y atoms to form OY4 tetrahedra that share a cornercorner with one OY3Ge tetrahedra and edges with three OY4 tetrahedra. In the fourth O site, O is bonded to four Y atoms to form OY4 tetrahedra that share corners with three equivalent OY3Ge tetrahedra and edges with two equivalent OY4 tetrahedra. In the fifth O site, O is bonded in a bent 120 degrees geometry to two Y atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Y and one Ge atom. In the seventh O site, O is bonded in a distorted T-shaped geometry to three Y atoms. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Y atoms. In the ninth O site, O is bonded in a trigonal non-coplanar geometry to three Y atoms. In the tenth O site, O is bonded to three Y and one Ge atom to form a mixture of distorted corner and edge-sharing OY3Ge tetrahedra.},

  doi          = {10.17188/1748669},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1748669

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