U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Na5GdO4 by Materials Project
Abstract
Na5GdO4 is pyrite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.41 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.82 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four equivalent GdO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.40–2.49 Å. Gd3+ is bonded to four O2- atoms to form GdO4 tetrahedra that share corners with four equivalent NaO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.16–2.20 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Gd3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Gd3+ atom. In the third O2- site, O2- is bonded to fivemore »
- Publication Date:
- Other Number(s):
- mp-755870
- 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; crystal structure; Gd-Na-O; Na5GdO4
- OSTI Identifier:
- 1290248
- DOI:
- https://doi.org/10.17188/1290248
Citation Formats
Materials Data on Na5GdO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1290248.
Materials Data on Na5GdO4 by Materials Project. United States. doi:https://doi.org/10.17188/1290248
2020.
"Materials Data on Na5GdO4 by Materials Project". United States. doi:https://doi.org/10.17188/1290248. https://www.osti.gov/servlets/purl/1290248. Pub date:Sat May 02 20:00:00 EDT 2020
@article{osti_1290248,
title = {Materials Data on Na5GdO4 by Materials Project},
abstractNote = {Na5GdO4 is pyrite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.41 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.82 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four equivalent GdO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.40–2.49 Å. Gd3+ is bonded to four O2- atoms to form GdO4 tetrahedra that share corners with four equivalent NaO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.16–2.20 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Gd3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Gd3+ atom. In the third O2- site, O2- is bonded to five Na1+ and one Gd3+ atom to form corner-sharing ONa5Gd octahedra. The corner-sharing octahedra tilt angles range from 42–51°.},
doi = {10.17188/1290248},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}