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Title: Materials Data on BaY2Si2O7F2 by Materials Project

Abstract

BaY2(Si2O7)F2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to seven O2- and two F1- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.07 Å. There are one shorter (2.64 Å) and one longer (2.74 Å) Ba–F bond lengths. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.69 Å. In the second 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 2.32–2.46 Å. There are a spread of Y–F bond distances ranging from 2.22–2.48 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.71 Å. There are seven inequivalent O2- sites. Inmore » the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Y3+, and two Si4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Y3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Y3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Y3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two Y3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Y3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Si4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Y3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Y3+ atoms.« less

Publication Date:
Other Number(s):
mp-1193084
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; BaY2Si2O7F2; Ba-F-O-Si-Y
OSTI Identifier:
1759401
DOI:
https://doi.org/10.17188/1759401

Citation Formats

The Materials Project. Materials Data on BaY2Si2O7F2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1759401.
The Materials Project. Materials Data on BaY2Si2O7F2 by Materials Project. United States. doi:https://doi.org/10.17188/1759401
The Materials Project. 2020. "Materials Data on BaY2Si2O7F2 by Materials Project". United States. doi:https://doi.org/10.17188/1759401. https://www.osti.gov/servlets/purl/1759401. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1759401,
title = {Materials Data on BaY2Si2O7F2 by Materials Project},
author = {The Materials Project},
abstractNote = {BaY2(Si2O7)F2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to seven O2- and two F1- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.07 Å. There are one shorter (2.64 Å) and one longer (2.74 Å) Ba–F bond lengths. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.69 Å. In the second 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 2.32–2.46 Å. There are a spread of Y–F bond distances ranging from 2.22–2.48 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.71 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Y3+, and two Si4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Y3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Y3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Y3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two Y3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Y3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Si4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Y3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Y3+ atoms.},
doi = {10.17188/1759401},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}