U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NaYbCO3F2 by Materials Project
Abstract
NaYb(CO3)F2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to three O2- and four equivalent F1- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.89 Å. There are two shorter (2.40 Å) and two longer (2.42 Å) Na–F bond lengths. Yb3+ is bonded in a 7-coordinate geometry to four O2- and four equivalent F1- atoms. There are a spread of Yb–O bond distances ranging from 2.35–2.84 Å. There are two shorter (2.23 Å) and two longer (2.28 Å) Yb–F bond lengths. C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.28 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Yb3+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Yb3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Yb3+ and one C4+ atom. F1- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two equivalent Yb3+more »
- Publication Date:
- Other Number(s):
- mp-555433
- 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; C-F-Na-O-Yb; NaYbCO3F2; crystal structure
- OSTI Identifier:
- 1268800
- DOI:
- https://doi.org/10.17188/1268800
Citation Formats
Materials Data on NaYbCO3F2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1268800.
Materials Data on NaYbCO3F2 by Materials Project. United States. doi:https://doi.org/10.17188/1268800
2020.
"Materials Data on NaYbCO3F2 by Materials Project". United States. doi:https://doi.org/10.17188/1268800. https://www.osti.gov/servlets/purl/1268800. Pub date:Wed Jul 22 04:00:00 UTC 2020
@article{osti_1268800,
title = {Materials Data on NaYbCO3F2 by Materials Project},
abstractNote = {NaYb(CO3)F2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to three O2- and four equivalent F1- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.89 Å. There are two shorter (2.40 Å) and two longer (2.42 Å) Na–F bond lengths. Yb3+ is bonded in a 7-coordinate geometry to four O2- and four equivalent F1- atoms. There are a spread of Yb–O bond distances ranging from 2.35–2.84 Å. There are two shorter (2.23 Å) and two longer (2.28 Å) Yb–F bond lengths. C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.28 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Yb3+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Yb3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Yb3+ and one C4+ atom. F1- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two equivalent Yb3+ atoms.},
doi = {10.17188/1268800},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}