U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Na3Sc2(MoO4)3 by Materials Project
Abstract
Na3Sc2(MoO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.44 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.71 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.49–2.97 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six MoO4 tetrahedra and an edgeedge with one ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.09–2.23 Å. There are two inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. All Mo–O bond lengths are 1.87 Å. In the second Mo5+ site, Mo5+ is bonded to four O2- atoms to form MoO4 tetrahedramore »
- Publication Date:
- Other Number(s):
- mp-1210415
- 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; Mo-Na-O-Sc; Na3Sc2(MoO4)3; crystal structure
- OSTI Identifier:
- 1698711
- DOI:
- https://doi.org/10.17188/1698711
Citation Formats
Materials Data on Na3Sc2(MoO4)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1698711.
Materials Data on Na3Sc2(MoO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1698711
2020.
"Materials Data on Na3Sc2(MoO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1698711. https://www.osti.gov/servlets/purl/1698711. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1698711,
title = {Materials Data on Na3Sc2(MoO4)3 by Materials Project},
abstractNote = {Na3Sc2(MoO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.44 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.71 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.49–2.97 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six MoO4 tetrahedra and an edgeedge with one ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.09–2.23 Å. There are two inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. All Mo–O bond lengths are 1.87 Å. In the second Mo5+ site, Mo5+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 44–61°. There are a spread of Mo–O bond distances ranging from 1.78–1.94 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one Mo5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Sc3+, and one Mo5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Mo5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Sc3+, and one Mo5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Sc3+, and one Mo5+ atom. In the sixth O2- site, O2- is bonded to two equivalent Na1+, one Sc3+, and one Mo5+ atom to form a mixture of distorted edge and corner-sharing ONa2ScMo tetrahedra.},
doi = {10.17188/1698711},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}