U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Sm3TaO7 by Materials Project
Abstract
Sm3TaO7 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 in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.38–2.69 Å. In the second Sm3+ site, Sm3+ is bonded to seven O2- atoms to form distorted SmO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, a cornercorner with one SmO7 pentagonal bipyramid, edges with two equivalent TaO6 octahedra, and edges with three equivalent SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of Sm–O bond distances ranging from 2.27–2.56 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent SmO7 pentagonal bipyramids, and edges with four equivalent SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are four shorter (2.00 Å) and two longer (2.03 Å) Ta–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Ta5+ atom. In the second O2- site, O2- ismore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1192238
- 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; Sm3TaO7; O-Sm-Ta
- OSTI Identifier:
- 1711021
- DOI:
- https://doi.org/10.17188/1711021
Citation Formats
The Materials Project. Materials Data on Sm3TaO7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1711021.
The Materials Project. Materials Data on Sm3TaO7 by Materials Project. United States. doi:https://doi.org/10.17188/1711021
The Materials Project. 2020.
"Materials Data on Sm3TaO7 by Materials Project". United States. doi:https://doi.org/10.17188/1711021. https://www.osti.gov/servlets/purl/1711021. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1711021,
title = {Materials Data on Sm3TaO7 by Materials Project},
author = {The Materials Project},
abstractNote = {Sm3TaO7 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 in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.38–2.69 Å. In the second Sm3+ site, Sm3+ is bonded to seven O2- atoms to form distorted SmO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, a cornercorner with one SmO7 pentagonal bipyramid, edges with two equivalent TaO6 octahedra, and edges with three equivalent SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of Sm–O bond distances ranging from 2.27–2.56 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent SmO7 pentagonal bipyramids, and edges with four equivalent SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are four shorter (2.00 Å) and two longer (2.03 Å) Ta–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the fourth O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra.},
doi = {10.17188/1711021},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}