U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Sm3NbO7 by Materials Project
Abstract
Sm3NbO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to seven O2- atoms to form distorted SmO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, corners with three equivalent SmO7 pentagonal bipyramids, edges with two equivalent NbO6 octahedra, and edges with two equivalent SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Sm–O bond distances ranging from 2.28–2.70 Å. In the second Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.71 Å) Sm–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent SmO7 pentagonal bipyramids, and edges with four equivalent SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 31°. There are two shorter (1.99 Å) and four longer (2.02 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In themore »
- Publication Date:
- Other Number(s):
- mp-755901
- 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; Nb-O-Sm; Sm3NbO7; crystal structure
- OSTI Identifier:
- 1290264
- DOI:
- https://doi.org/10.17188/1290264
Citation Formats
Materials Data on Sm3NbO7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1290264.
Materials Data on Sm3NbO7 by Materials Project. United States. doi:https://doi.org/10.17188/1290264
2020.
"Materials Data on Sm3NbO7 by Materials Project". United States. doi:https://doi.org/10.17188/1290264. https://www.osti.gov/servlets/purl/1290264. Pub date:Wed Jul 15 04:00:00 UTC 2020
@article{osti_1290264,
title = {Materials Data on Sm3NbO7 by Materials Project},
abstractNote = {Sm3NbO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to seven O2- atoms to form distorted SmO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, corners with three equivalent SmO7 pentagonal bipyramids, edges with two equivalent NbO6 octahedra, and edges with two equivalent SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Sm–O bond distances ranging from 2.28–2.70 Å. In the second Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.71 Å) Sm–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent SmO7 pentagonal bipyramids, and edges with four equivalent SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 31°. There are two shorter (1.99 Å) and four longer (2.02 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sm3+ and two equivalent Nb5+ atoms.},
doi = {10.17188/1290264},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}