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Title: Materials Data on Y4Ge(O4F)2 by Materials Project

Abstract

Y4Ge(O4F)2 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 six O and one F atom. There are a spread of Y–O bond distances ranging from 2.32–2.47 Å. The Y–F bond length is 2.30 Å. In the second Y site, Y is bonded to six O and one F atom to form distorted YO6F pentagonal bipyramids that share corners with two equivalent YO5F2 pentagonal bipyramids, corners with two equivalent GeO4 tetrahedra, and edges with four YO5F2 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.27–2.40 Å. The Y–F bond length is 2.31 Å. In the third Y site, Y is bonded to five O and two F atoms to form distorted YO5F2 pentagonal bipyramids that share a cornercorner with one GeO4 tetrahedra and edges with five YO6F pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.23–2.31 Å. There are one shorter (2.30 Å) and one longer (2.33 Å) Y–F bond lengths. In the fourth Y site, Y is bonded to five O and two F atoms tomore » form distorted YO5F2 pentagonal bipyramids that share corners with two equivalent YO6F pentagonal bipyramids, corners with three equivalent GeO4 tetrahedra, and edges with three YO6F pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.25–2.41 Å. There are one shorter (2.29 Å) and one longer (2.39 Å) Y–F bond lengths. Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with six YO6F pentagonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.77–1.83 Å. There are eight 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 in a bent 120 degrees geometry to two Y atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Y and one Ge atom. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Y atoms. In the sixth O site, O is bonded to three Y and one Ge atom to form a mixture of distorted edge and corner-sharing OY3Ge tetrahedra. In the seventh O site, O is bonded to four Y atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the eighth 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. There are two inequivalent F sites. In the first F site, F is bonded in a distorted trigonal non-coplanar geometry to three Y atoms. In the second F site, F is bonded in a distorted trigonal planar geometry to three Y atoms.« less

Publication Date:
Other Number(s):
mp-1216125
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Y4Ge(O4F)2; F-Ge-O-Y
OSTI Identifier:
1752665
DOI:
https://doi.org/10.17188/1752665

Citation Formats

The Materials Project. Materials Data on Y4Ge(O4F)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1752665.
The Materials Project. Materials Data on Y4Ge(O4F)2 by Materials Project. United States. doi:https://doi.org/10.17188/1752665
The Materials Project. 2020. "Materials Data on Y4Ge(O4F)2 by Materials Project". United States. doi:https://doi.org/10.17188/1752665. https://www.osti.gov/servlets/purl/1752665. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1752665,
title = {Materials Data on Y4Ge(O4F)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Y4Ge(O4F)2 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 six O and one F atom. There are a spread of Y–O bond distances ranging from 2.32–2.47 Å. The Y–F bond length is 2.30 Å. In the second Y site, Y is bonded to six O and one F atom to form distorted YO6F pentagonal bipyramids that share corners with two equivalent YO5F2 pentagonal bipyramids, corners with two equivalent GeO4 tetrahedra, and edges with four YO5F2 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.27–2.40 Å. The Y–F bond length is 2.31 Å. In the third Y site, Y is bonded to five O and two F atoms to form distorted YO5F2 pentagonal bipyramids that share a cornercorner with one GeO4 tetrahedra and edges with five YO6F pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.23–2.31 Å. There are one shorter (2.30 Å) and one longer (2.33 Å) Y–F bond lengths. In the fourth Y site, Y is bonded to five O and two F atoms to form distorted YO5F2 pentagonal bipyramids that share corners with two equivalent YO6F pentagonal bipyramids, corners with three equivalent GeO4 tetrahedra, and edges with three YO6F pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.25–2.41 Å. There are one shorter (2.29 Å) and one longer (2.39 Å) Y–F bond lengths. Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with six YO6F pentagonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.77–1.83 Å. There are eight 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 in a bent 120 degrees geometry to two Y atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Y and one Ge atom. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Y atoms. In the sixth O site, O is bonded to three Y and one Ge atom to form a mixture of distorted edge and corner-sharing OY3Ge tetrahedra. In the seventh O site, O is bonded to four Y atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the eighth 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. There are two inequivalent F sites. In the first F site, F is bonded in a distorted trigonal non-coplanar geometry to three Y atoms. In the second F site, F is bonded in a distorted trigonal planar geometry to three Y atoms.},
doi = {10.17188/1752665},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}