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Title: Materials Data on Y6O5F8 by Materials Project

Abstract

Y6O5F8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.35 Å. There are a spread of Y–F bond distances ranging from 2.32–2.67 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to two equivalent O2- and six F1- atoms. There are one shorter (2.28 Å) and one longer (2.32 Å) Y–O bond lengths. There are a spread of Y–F bond distances ranging from 2.23–2.50 Å. In the third Y3+ site, Y3+ is bonded in a distorted pentagonal bipyramidal geometry to three O2- and four F1- atoms. There are two shorter (2.22 Å) and one longer (2.35 Å) Y–O bond lengths. There are a spread of Y–F bond distances ranging from 2.28–2.39 Å. In the fourth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to three O2- and four F1- atoms. There are a spread of Y–O bond distances ranging from 2.17–2.37 Å. There are a spread of Y–F bond distances ranging from 2.29–2.45 Å. In the fifthmore » Y3+ site, Y3+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are a spread of Y–O bond distances ranging from 2.20–2.38 Å. There are a spread of Y–F bond distances ranging from 2.28–2.53 Å. In the sixth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are a spread of Y–O bond distances ranging from 2.22–2.34 Å. There are a spread of Y–F bond distances ranging from 2.28–2.51 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 tetrahedra that share corners with four OY4 tetrahedra, an edgeedge with one OY4 tetrahedra, and edges with three equivalent FY4 tetrahedra. In the second O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 tetrahedra that share corners with two equivalent OY4 tetrahedra, corners with two equivalent FY4 tetrahedra, and edges with four OY4 tetrahedra. In the third O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 tetrahedra that share corners with four OY4 tetrahedra, an edgeedge with one FY4 tetrahedra, and edges with three OY4 tetrahedra. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 tetrahedra. In the fifth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 tetrahedra. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Y3+ atoms. In the second F1- site, F1- is bonded to four Y3+ atoms to form distorted FY4 tetrahedra that share corners with two equivalent OY4 tetrahedra, corners with two equivalent FY4 tetrahedra, and edges with four OY4 tetrahedra. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to three Y3+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Y3+ atoms.« less

Publication Date:
Other Number(s):
mp-757483
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; Y6O5F8; F-O-Y
OSTI Identifier:
1290819
DOI:
10.17188/1290819

Citation Formats

The Materials Project. Materials Data on Y6O5F8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290819.
The Materials Project. Materials Data on Y6O5F8 by Materials Project. United States. doi:10.17188/1290819.
The Materials Project. 2020. "Materials Data on Y6O5F8 by Materials Project". United States. doi:10.17188/1290819. https://www.osti.gov/servlets/purl/1290819. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1290819,
title = {Materials Data on Y6O5F8 by Materials Project},
author = {The Materials Project},
abstractNote = {Y6O5F8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.35 Å. There are a spread of Y–F bond distances ranging from 2.32–2.67 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to two equivalent O2- and six F1- atoms. There are one shorter (2.28 Å) and one longer (2.32 Å) Y–O bond lengths. There are a spread of Y–F bond distances ranging from 2.23–2.50 Å. In the third Y3+ site, Y3+ is bonded in a distorted pentagonal bipyramidal geometry to three O2- and four F1- atoms. There are two shorter (2.22 Å) and one longer (2.35 Å) Y–O bond lengths. There are a spread of Y–F bond distances ranging from 2.28–2.39 Å. In the fourth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to three O2- and four F1- atoms. There are a spread of Y–O bond distances ranging from 2.17–2.37 Å. There are a spread of Y–F bond distances ranging from 2.29–2.45 Å. In the fifth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are a spread of Y–O bond distances ranging from 2.20–2.38 Å. There are a spread of Y–F bond distances ranging from 2.28–2.53 Å. In the sixth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are a spread of Y–O bond distances ranging from 2.22–2.34 Å. There are a spread of Y–F bond distances ranging from 2.28–2.51 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 tetrahedra that share corners with four OY4 tetrahedra, an edgeedge with one OY4 tetrahedra, and edges with three equivalent FY4 tetrahedra. In the second O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 tetrahedra that share corners with two equivalent OY4 tetrahedra, corners with two equivalent FY4 tetrahedra, and edges with four OY4 tetrahedra. In the third O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 tetrahedra that share corners with four OY4 tetrahedra, an edgeedge with one FY4 tetrahedra, and edges with three OY4 tetrahedra. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 tetrahedra. In the fifth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 tetrahedra. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Y3+ atoms. In the second F1- site, F1- is bonded to four Y3+ atoms to form distorted FY4 tetrahedra that share corners with two equivalent OY4 tetrahedra, corners with two equivalent FY4 tetrahedra, and edges with four OY4 tetrahedra. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to three Y3+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Y3+ atoms.},
doi = {10.17188/1290819},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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