U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaY3F11 by Materials Project
Abstract
BaY3F11 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.42–3.13 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six F1- atoms to form corner-sharing YF6 octahedra. The corner-sharing octahedra tilt angles range from 6–24°. There are a spread of Y–F bond distances ranging from 2.19–2.22 Å. In the second Y3+ site, Y3+ is bonded to six F1- atoms to form corner-sharing YF6 octahedra. The corner-sharing octahedra tilt angles range from 0–23°. There are two shorter (2.19 Å) and four longer (2.21 Å) Y–F bond lengths. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Ba2+ and two equivalent Y3+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalentmore »
- Publication Date:
- Other Number(s):
- mp-778080
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Ba-F-Y; BaY3F11; crystal structure
- OSTI Identifier:
- 1305450
- DOI:
- https://doi.org/10.17188/1305450
Citation Formats
Materials Data on BaY3F11 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1305450.
Materials Data on BaY3F11 by Materials Project. United States. doi:https://doi.org/10.17188/1305450
2020.
"Materials Data on BaY3F11 by Materials Project". United States. doi:https://doi.org/10.17188/1305450. https://www.osti.gov/servlets/purl/1305450. Pub date:Wed Apr 29 04:00:00 UTC 2020
@article{osti_1305450,
title = {Materials Data on BaY3F11 by Materials Project},
abstractNote = {BaY3F11 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.42–3.13 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six F1- atoms to form corner-sharing YF6 octahedra. The corner-sharing octahedra tilt angles range from 6–24°. There are a spread of Y–F bond distances ranging from 2.19–2.22 Å. In the second Y3+ site, Y3+ is bonded to six F1- atoms to form corner-sharing YF6 octahedra. The corner-sharing octahedra tilt angles range from 0–23°. There are two shorter (2.19 Å) and four longer (2.21 Å) Y–F bond lengths. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Ba2+ and two equivalent Y3+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Y3+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Y3+ atoms. In the eighth F1- site, F1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the ninth F1- site, F1- is bonded in a linear geometry to two equivalent Y3+ atoms. Both F–Y bond lengths are 2.21 Å.},
doi = {10.17188/1305450},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}