U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NaYCl4 by Materials Project
Abstract
NaYCl4 is Baddeleyite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.78–3.28 Å. Y3+ is bonded to seven Cl1- atoms to form distorted edge-sharing YCl7 pentagonal bipyramids. There are a spread of Y–Cl bond distances ranging from 2.58–2.80 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two equivalent Na1+ and one Y3+ atom. In the second Cl1- site, Cl1- is bonded to two equivalent Na1+ and two equivalent Y3+ atoms to form a mixture of distorted edge and corner-sharing ClNa2Y2 trigonal pyramids. In the third Cl1- site, Cl1- is bonded to two equivalent Na1+ and two equivalent Y3+ atoms to form a mixture of edge and corner-sharing ClNa2Y2 tetrahedra. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two equivalent Y3+ atoms.
- Publication Date:
- Other Number(s):
- mp-1209960
- 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; Cl-Na-Y; NaYCl4; crystal structure
- OSTI Identifier:
- 1699704
- DOI:
- https://doi.org/10.17188/1699704
Citation Formats
Materials Data on NaYCl4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1699704.
Materials Data on NaYCl4 by Materials Project. United States. doi:https://doi.org/10.17188/1699704
2020.
"Materials Data on NaYCl4 by Materials Project". United States. doi:https://doi.org/10.17188/1699704. https://www.osti.gov/servlets/purl/1699704. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1699704,
title = {Materials Data on NaYCl4 by Materials Project},
abstractNote = {NaYCl4 is Baddeleyite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.78–3.28 Å. Y3+ is bonded to seven Cl1- atoms to form distorted edge-sharing YCl7 pentagonal bipyramids. There are a spread of Y–Cl bond distances ranging from 2.58–2.80 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two equivalent Na1+ and one Y3+ atom. In the second Cl1- site, Cl1- is bonded to two equivalent Na1+ and two equivalent Y3+ atoms to form a mixture of distorted edge and corner-sharing ClNa2Y2 trigonal pyramids. In the third Cl1- site, Cl1- is bonded to two equivalent Na1+ and two equivalent Y3+ atoms to form a mixture of edge and corner-sharing ClNa2Y2 tetrahedra. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two equivalent Y3+ atoms.},
doi = {10.17188/1699704},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}