Materials Data on BaYF5 by Materials Project
Abstract
BaYF5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded to seven F1- atoms to form BaF7 pentagonal bipyramids that share corners with four equivalent YF6 octahedra, edges with two equivalent YF6 octahedra, and edges with two equivalent BaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 2–38°. There are a spread of Ba–F bond distances ranging from 2.57–2.87 Å. Y3+ is bonded to six F1- atoms to form YF6 octahedra that share corners with two equivalent YF6 octahedra, corners with four equivalent BaF7 pentagonal bipyramids, and edges with two equivalent BaF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 29°. There are a spread of Y–F bond distances ranging from 2.15–2.25 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to one Ba2+ and one Y3+ atom. 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 2-coordinate geometry to one Ba2+ and two equivalent Y3+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-757176
- 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; BaYF5; Ba-F-Y
- OSTI Identifier:
- 1290729
- DOI:
- https://doi.org/10.17188/1290729
Citation Formats
The Materials Project. Materials Data on BaYF5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1290729.
The Materials Project. Materials Data on BaYF5 by Materials Project. United States. doi:https://doi.org/10.17188/1290729
The Materials Project. 2020.
"Materials Data on BaYF5 by Materials Project". United States. doi:https://doi.org/10.17188/1290729. https://www.osti.gov/servlets/purl/1290729. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1290729,
title = {Materials Data on BaYF5 by Materials Project},
author = {The Materials Project},
abstractNote = {BaYF5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded to seven F1- atoms to form BaF7 pentagonal bipyramids that share corners with four equivalent YF6 octahedra, edges with two equivalent YF6 octahedra, and edges with two equivalent BaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 2–38°. There are a spread of Ba–F bond distances ranging from 2.57–2.87 Å. Y3+ is bonded to six F1- atoms to form YF6 octahedra that share corners with two equivalent YF6 octahedra, corners with four equivalent BaF7 pentagonal bipyramids, and edges with two equivalent BaF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 29°. There are a spread of Y–F bond distances ranging from 2.15–2.25 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to one Ba2+ and one Y3+ atom. 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 2-coordinate geometry to one Ba2+ and two equivalent Y3+ atoms.},
doi = {10.17188/1290729},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sun May 03 00:00:00 EDT 2020},
month = {Sun May 03 00:00:00 EDT 2020}
}