U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Sm2Ti2O7 by Materials Project
Abstract
Sm2Ti2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Sm3+ is bonded to eight O2- atoms to form distorted SmO8 hexagonal bipyramids that share edges with six equivalent SmO8 hexagonal bipyramids and edges with six equivalent TiO6 octahedra. There are two shorter (2.23 Å) and six longer (2.55 Å) Sm–O bond lengths. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and edges with six equivalent SmO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. All Ti–O bond lengths are 1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sm3+ atoms to form corner-sharing OSm4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+ and two equivalent Ti4+ atoms.
- Publication Date:
- Other Number(s):
- mp-3335
- 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; O-Sm-Ti; Sm2Ti2O7; crystal structure
- OSTI Identifier:
- 1206565
- DOI:
- https://doi.org/10.17188/1206565
Citation Formats
Materials Data on Sm2Ti2O7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1206565.
Materials Data on Sm2Ti2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1206565
2020.
"Materials Data on Sm2Ti2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1206565. https://www.osti.gov/servlets/purl/1206565. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1206565,
title = {Materials Data on Sm2Ti2O7 by Materials Project},
abstractNote = {Sm2Ti2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Sm3+ is bonded to eight O2- atoms to form distorted SmO8 hexagonal bipyramids that share edges with six equivalent SmO8 hexagonal bipyramids and edges with six equivalent TiO6 octahedra. There are two shorter (2.23 Å) and six longer (2.55 Å) Sm–O bond lengths. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and edges with six equivalent SmO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. All Ti–O bond lengths are 1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sm3+ atoms to form corner-sharing OSm4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+ and two equivalent Ti4+ atoms.},
doi = {10.17188/1206565},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}