U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NaYCO3F2 by Materials Project
Abstract
NaY(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 2.39–2.64 Å. There are two shorter (2.38 Å) and two longer (2.41 Å) Na–F bond lengths. Y3+ is bonded in a 8-coordinate geometry to four O2- and four equivalent F1- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.49 Å. There are two shorter (2.25 Å) and two longer (2.38 Å) Y–F bond lengths. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Y3+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Y3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Y3+ and one C4+ atom. F1- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+more »
- Publication Date:
- Other Number(s):
- mp-558160
- 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-Y; NaYCO3F2; crystal structure
- OSTI Identifier:
- 1270191
- DOI:
- https://doi.org/10.17188/1270191
Citation Formats
Materials Data on NaYCO3F2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1270191.
Materials Data on NaYCO3F2 by Materials Project. United States. doi:https://doi.org/10.17188/1270191
2020.
"Materials Data on NaYCO3F2 by Materials Project". United States. doi:https://doi.org/10.17188/1270191. https://www.osti.gov/servlets/purl/1270191. Pub date:Mon Jul 20 04:00:00 UTC 2020
@article{osti_1270191,
title = {Materials Data on NaYCO3F2 by Materials Project},
abstractNote = {NaY(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 2.39–2.64 Å. There are two shorter (2.38 Å) and two longer (2.41 Å) Na–F bond lengths. Y3+ is bonded in a 8-coordinate geometry to four O2- and four equivalent F1- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.49 Å. There are two shorter (2.25 Å) and two longer (2.38 Å) Y–F bond lengths. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Y3+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Y3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Y3+ and one C4+ atom. F1- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two equivalent Y3+ atoms.},
doi = {10.17188/1270191},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}