U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NaZrScO4 by Materials Project
Abstract
NaScZrO4 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.55–2.79 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.53–2.77 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with four equivalent ZrO6 octahedra, edges with two equivalent ScO6 octahedra, and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Sc–O bond distances ranging from 2.13–2.15 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with four equivalent ZrO6 octahedra, edges with two equivalent ScO6 octahedra, and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Sc–O bond distances ranging from 2.12–2.16 Å. There are two inequivalent Zr4+ sites.more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1220772
- 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; NaZrScO4; Na-O-Sc-Zr
- OSTI Identifier:
- 1687398
- DOI:
- https://doi.org/10.17188/1687398
Citation Formats
The Materials Project. Materials Data on NaZrScO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1687398.
The Materials Project. Materials Data on NaZrScO4 by Materials Project. United States. doi:https://doi.org/10.17188/1687398
The Materials Project. 2020.
"Materials Data on NaZrScO4 by Materials Project". United States. doi:https://doi.org/10.17188/1687398. https://www.osti.gov/servlets/purl/1687398. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1687398,
title = {Materials Data on NaZrScO4 by Materials Project},
author = {The Materials Project},
abstractNote = {NaScZrO4 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.55–2.79 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.53–2.77 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with four equivalent ZrO6 octahedra, edges with two equivalent ScO6 octahedra, and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Sc–O bond distances ranging from 2.13–2.15 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with four equivalent ZrO6 octahedra, edges with two equivalent ScO6 octahedra, and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Sc–O bond distances ranging from 2.12–2.16 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with four equivalent ScO6 octahedra, edges with two equivalent ScO6 octahedra, and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Zr–O bond distances ranging from 2.09–2.15 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with four equivalent ScO6 octahedra, edges with two equivalent ScO6 octahedra, and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Zr–O bond distances ranging from 2.12–2.16 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Sc3+, and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+, two equivalent Sc3+, and one Zr4+ atom. In the third O2- site, O2- is bonded to two equivalent Na1+, one Sc3+, and two equivalent Zr4+ atoms to form distorted edge-sharing ONa2Zr2Sc square pyramids. In the fourth O2- site, O2- is bonded to two equivalent Na1+, two equivalent Sc3+, and one Zr4+ atom to form distorted edge-sharing ONa2ZrSc2 square pyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Sc3+, and two equivalent Zr4+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, two equivalent Sc3+, and one Zr4+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Sc3+, and two equivalent Zr4+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, two equivalent Sc3+, and one Zr4+ atom.},
doi = {10.17188/1687398},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}