Materials Data on Na3Pr14(RuO6)6 by Materials Project
Abstract
Na3Pr14(RuO6)6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.47 Å) and three longer (2.58 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 pentagonal pyramids that share edges with three equivalent RuO6 octahedra. All Na–O bond lengths are 2.42 Å. There are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.79 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.64 Å. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.47–2.67 Å. There are three inequivalent Ru+4.50+ sites. In the first Ru+4.50+ site, Ru+4.50+ is bonded to six O2- atoms to form RuO6 octahedra that share an edgeedge with onemore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-554060
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Na3Pr14(RuO6)6; Na-O-Pr-Ru
- OSTI Identifier:
- 1267716
- DOI:
- https://doi.org/10.17188/1267716
Citation Formats
The Materials Project. Materials Data on Na3Pr14(RuO6)6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1267716.
The Materials Project. Materials Data on Na3Pr14(RuO6)6 by Materials Project. United States. doi:https://doi.org/10.17188/1267716
The Materials Project. 2020.
"Materials Data on Na3Pr14(RuO6)6 by Materials Project". United States. doi:https://doi.org/10.17188/1267716. https://www.osti.gov/servlets/purl/1267716. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1267716,
title = {Materials Data on Na3Pr14(RuO6)6 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3Pr14(RuO6)6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.47 Å) and three longer (2.58 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 pentagonal pyramids that share edges with three equivalent RuO6 octahedra. All Na–O bond lengths are 2.42 Å. There are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.79 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.64 Å. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.47–2.67 Å. There are three inequivalent Ru+4.50+ sites. In the first Ru+4.50+ site, Ru+4.50+ is bonded to six O2- atoms to form RuO6 octahedra that share an edgeedge with one NaO6 pentagonal pyramid. There is two shorter (1.97 Å) and four longer (2.02 Å) Ru–O bond length. In the second Ru+4.50+ site, Ru+4.50+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (1.97 Å) and three longer (2.07 Å) Ru–O bond lengths. In the third Ru+4.50+ site, Ru+4.50+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ru–O bond lengths are 2.03 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to three Pr3+ and one Ru+4.50+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Ru+4.50+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three Pr3+, and one Ru+4.50+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Ru+4.50+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three Pr3+, and one Ru+4.50+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to one Na1+, four Pr3+, and one Ru+4.50+ atom.},
doi = {10.17188/1267716},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}