U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CsYb3F10 by Materials Project
Abstract
CsYb3F10 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are three shorter (3.13 Å) and three longer (3.17 Å) Cs–F bond lengths. In the second Cs1+ site, Cs1+ is bonded to six F1- atoms to form distorted CsF6 octahedra that share corners with twelve YbF7 pentagonal bipyramids. All Cs–F bond lengths are 3.22 Å. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to seven F1- atoms to form YbF7 pentagonal bipyramids that share corners with two equivalent CsF6 octahedra, corners with four YbF7 pentagonal bipyramids, and edges with two equivalent YbF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 67°. There are a spread of Yb–F bond distances ranging from 2.22–2.31 Å. In the second Yb3+ site, Yb3+ is bonded to seven F1- atoms to form YbF7 pentagonal bipyramids that share corners with two equivalent CsF6 octahedra, corners with four YbF7 pentagonal bipyramids, and edges with two equivalent YbF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 65°. There are a spread of Yb–F bond distances ranging frommore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-615776
- 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; CsYb3F10; Cs-F-Yb
- OSTI Identifier:
- 1277818
- DOI:
- https://doi.org/10.17188/1277818
Citation Formats
The Materials Project. Materials Data on CsYb3F10 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1277818.
The Materials Project. Materials Data on CsYb3F10 by Materials Project. United States. doi:https://doi.org/10.17188/1277818
The Materials Project. 2020.
"Materials Data on CsYb3F10 by Materials Project". United States. doi:https://doi.org/10.17188/1277818. https://www.osti.gov/servlets/purl/1277818. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1277818,
title = {Materials Data on CsYb3F10 by Materials Project},
author = {The Materials Project},
abstractNote = {CsYb3F10 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are three shorter (3.13 Å) and three longer (3.17 Å) Cs–F bond lengths. In the second Cs1+ site, Cs1+ is bonded to six F1- atoms to form distorted CsF6 octahedra that share corners with twelve YbF7 pentagonal bipyramids. All Cs–F bond lengths are 3.22 Å. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to seven F1- atoms to form YbF7 pentagonal bipyramids that share corners with two equivalent CsF6 octahedra, corners with four YbF7 pentagonal bipyramids, and edges with two equivalent YbF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 67°. There are a spread of Yb–F bond distances ranging from 2.22–2.31 Å. In the second Yb3+ site, Yb3+ is bonded to seven F1- atoms to form YbF7 pentagonal bipyramids that share corners with two equivalent CsF6 octahedra, corners with four YbF7 pentagonal bipyramids, and edges with two equivalent YbF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 65°. There are a spread of Yb–F bond distances ranging from 2.22–2.34 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Yb3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Yb3+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Cs1+ and two equivalent Yb3+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two Cs1+ and two equivalent Yb3+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Yb3+ atoms. In the sixth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Yb3+ atoms. In the seventh F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Yb3+ atoms. In the eighth F1- site, F1- is bonded in a linear geometry to two Yb3+ atoms.},
doi = {10.17188/1277818},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri May 01 00:00:00 EDT 2020},
month = {Fri May 01 00:00:00 EDT 2020}
}