U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba3Y2F12 by Materials Project
Abstract
Ba3Y2F12 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Ba–F bond lengths are 2.70 Å. In the second Ba2+ site, Ba2+ is bonded to twelve F1- atoms to form distorted BaF12 cuboctahedra that share corners with two equivalent BaF12 cuboctahedra, edges with five equivalent BaF12 cuboctahedra, edges with four equivalent YF7 pentagonal bipyramids, and faces with two equivalent YF7 pentagonal bipyramids. There are a spread of Ba–F bond distances ranging from 2.87–2.98 Å. Y3+ is bonded to seven F1- atoms to form distorted YF7 pentagonal bipyramids that share edges with four equivalent BaF12 cuboctahedra, an edgeedge with one YF7 pentagonal bipyramid, and faces with two equivalent BaF12 cuboctahedra. There are a spread of Y–F bond distances ranging from 2.22–2.29 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Ba2+ and two equivalent Y3+ atoms to form distorted edge-sharing FBa2Y2 tetrahedra. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Y3+ atom. In the third F1-more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-752420
- 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; Ba3Y2F12; Ba-F-Y
- OSTI Identifier:
- 1288547
- DOI:
- https://doi.org/10.17188/1288547
Citation Formats
The Materials Project. Materials Data on Ba3Y2F12 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1288547.
The Materials Project. Materials Data on Ba3Y2F12 by Materials Project. United States. doi:https://doi.org/10.17188/1288547
The Materials Project. 2020.
"Materials Data on Ba3Y2F12 by Materials Project". United States. doi:https://doi.org/10.17188/1288547. https://www.osti.gov/servlets/purl/1288547. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1288547,
title = {Materials Data on Ba3Y2F12 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3Y2F12 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Ba–F bond lengths are 2.70 Å. In the second Ba2+ site, Ba2+ is bonded to twelve F1- atoms to form distorted BaF12 cuboctahedra that share corners with two equivalent BaF12 cuboctahedra, edges with five equivalent BaF12 cuboctahedra, edges with four equivalent YF7 pentagonal bipyramids, and faces with two equivalent YF7 pentagonal bipyramids. There are a spread of Ba–F bond distances ranging from 2.87–2.98 Å. Y3+ is bonded to seven F1- atoms to form distorted YF7 pentagonal bipyramids that share edges with four equivalent BaF12 cuboctahedra, an edgeedge with one YF7 pentagonal bipyramid, and faces with two equivalent BaF12 cuboctahedra. There are a spread of Y–F bond distances ranging from 2.22–2.29 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Ba2+ and two equivalent Y3+ atoms to form distorted edge-sharing FBa2Y2 tetrahedra. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Y3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Y3+ atom.},
doi = {10.17188/1288547},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}