U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba5Y3F19 by Materials Project
Abstract
Ba5Y3F19 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.67–3.22 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.51–3.34 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ba–F bond distances ranging from 2.66–2.99 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ba–F bond distances ranging from 2.54–3.01 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.62–3.06 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Y–F bond distances ranging from 2.17–2.21 Å. In the second Y3+ site, Y3+ is bondedmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-778377
- 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; Ba5Y3F19; Ba-F-Y
- OSTI Identifier:
- 1305548
- DOI:
- https://doi.org/10.17188/1305548
Citation Formats
The Materials Project. Materials Data on Ba5Y3F19 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1305548.
The Materials Project. Materials Data on Ba5Y3F19 by Materials Project. United States. doi:https://doi.org/10.17188/1305548
The Materials Project. 2020.
"Materials Data on Ba5Y3F19 by Materials Project". United States. doi:https://doi.org/10.17188/1305548. https://www.osti.gov/servlets/purl/1305548. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1305548,
title = {Materials Data on Ba5Y3F19 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba5Y3F19 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.67–3.22 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.51–3.34 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ba–F bond distances ranging from 2.66–2.99 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ba–F bond distances ranging from 2.54–3.01 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.62–3.06 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Y–F bond distances ranging from 2.17–2.21 Å. In the second Y3+ site, Y3+ is bonded to six F1- atoms to form corner-sharing YF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Y–F bond distances ranging from 2.06–2.20 Å. In the third Y3+ site, Y3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Y–F bond distances ranging from 2.16–2.23 Å. There are twenty inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one Y3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Y3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Y3+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Y3+ atom. In the tenth F1- site, F1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the eleventh F1- site, F1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the twelfth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ba2+ atoms. In the thirteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the fourteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the fifteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the sixteenth F1- site, F1- is bonded in a 3-coordinate geometry to four Ba2+ atoms. In the seventeenth F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Y3+ atom. In the eighteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the nineteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the twentieth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom.},
doi = {10.17188/1305548},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}
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