DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Y7(O2F3)3 by Materials Project

Abstract

Y7O6F9 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are seven inequivalent Y3+ sites. In the first 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 2.30–2.52 Å. In the second 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 2.19–2.38 Å. There are a spread of Y–F bond distances ranging from 2.30–2.53 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 2.29–2.39 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 2.29–2.44 Å. In the fifth Y3+ site, Y3+more » 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 2.24–2.49 Å. In the sixth 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 2.23–2.36 Å. There are a spread of Y–F bond distances ranging from 2.30–2.86 Å. In the seventh 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 2.23–2.35 Å. There are a spread of Y–F bond distances ranging from 2.30–2.85 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted corner and edge-sharing OY4 tetrahedra. In the second O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted corner and edge-sharing OY4 tetrahedra. In the third O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted corner and edge-sharing OY4 tetrahedra. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted corner and edge-sharing OY4 tetrahedra. In the fifth 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 sixth 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 seventh 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. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Y3+ atoms. 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 3-coordinate geometry to three Y3+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar 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 distorted bent 120 degrees geometry to two equivalent Y3+ atoms. In the eighth 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 ninth F1- site, F1- is bonded in a 2-coordinate geometry to four Y3+ atoms. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to four Y3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1216198
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; Y7(O2F3)3; F-O-Y
OSTI Identifier:
1738636
DOI:
https://doi.org/10.17188/1738636

Citation Formats

The Materials Project. Materials Data on Y7(O2F3)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1738636.
The Materials Project. Materials Data on Y7(O2F3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1738636
The Materials Project. 2020. "Materials Data on Y7(O2F3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1738636. https://www.osti.gov/servlets/purl/1738636. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1738636,
title = {Materials Data on Y7(O2F3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Y7O6F9 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are seven inequivalent Y3+ sites. In the first 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 2.30–2.52 Å. In the second 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 2.19–2.38 Å. There are a spread of Y–F bond distances ranging from 2.30–2.53 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 2.29–2.39 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 2.29–2.44 Å. In the fifth 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 2.24–2.49 Å. In the sixth 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 2.23–2.36 Å. There are a spread of Y–F bond distances ranging from 2.30–2.86 Å. In the seventh 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 2.23–2.35 Å. There are a spread of Y–F bond distances ranging from 2.30–2.85 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted corner and edge-sharing OY4 tetrahedra. In the second O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted corner and edge-sharing OY4 tetrahedra. In the third O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted corner and edge-sharing OY4 tetrahedra. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted corner and edge-sharing OY4 tetrahedra. In the fifth 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 sixth 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 seventh 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. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Y3+ atoms. 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 3-coordinate geometry to three Y3+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar 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 distorted bent 120 degrees geometry to two equivalent Y3+ atoms. In the eighth 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 ninth F1- site, F1- is bonded in a 2-coordinate geometry to four Y3+ atoms. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to four Y3+ atoms.},
doi = {10.17188/1738636},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}