U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Na5Nd4Si4O16F by Materials Project
Abstract
Na5Nd4Si4O16F crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.90 Å. In the second Na1+ site, Na1+ is bonded in a distorted q6 geometry to eight O2- and two equivalent F1- atoms. There are four shorter (2.68 Å) and four longer (2.91 Å) Na–O bond lengths. Both Na–F bond lengths are 2.76 Å. Nd3+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Nd–O bond distances ranging from 2.37–2.66 Å. The Nd–F bond length is 2.63 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two equivalent Nd3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Nd3+, and one Si4+ atom. In the third O2- site, O2-more »
- Publication Date:
- Other Number(s):
- mp-1192521
- 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; F-Na-Nd-O-Si; Na5Nd4Si4O16F; crystal structure
- OSTI Identifier:
- 1705686
- DOI:
- https://doi.org/10.17188/1705686
Citation Formats
Materials Data on Na5Nd4Si4O16F by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1705686.
Materials Data on Na5Nd4Si4O16F by Materials Project. United States. doi:https://doi.org/10.17188/1705686
2020.
"Materials Data on Na5Nd4Si4O16F by Materials Project". United States. doi:https://doi.org/10.17188/1705686. https://www.osti.gov/servlets/purl/1705686. Pub date:Sun May 03 04:00:00 UTC 2020
@article{osti_1705686,
title = {Materials Data on Na5Nd4Si4O16F by Materials Project},
abstractNote = {Na5Nd4Si4O16F crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.90 Å. In the second Na1+ site, Na1+ is bonded in a distorted q6 geometry to eight O2- and two equivalent F1- atoms. There are four shorter (2.68 Å) and four longer (2.91 Å) Na–O bond lengths. Both Na–F bond lengths are 2.76 Å. Nd3+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Nd–O bond distances ranging from 2.37–2.66 Å. The Nd–F bond length is 2.63 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two equivalent Nd3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Nd3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Na1+, one Nd3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two equivalent Nd3+, and one Si4+ atom. F1- is bonded to two equivalent Na1+ and four equivalent Nd3+ atoms to form distorted corner-sharing FNa2Nd4 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1705686},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}