U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Na2GdTa5O15 by Materials Project
Abstract
Na2GdTa5O15 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.72 Å) and four longer (2.91 Å) Na–O bond lengths. Gd3+ is bonded to twelve O2- atoms to form GdO12 cuboctahedra that share faces with two equivalent GdO12 cuboctahedra and faces with eight equivalent TaO6 octahedra. There are four shorter (2.60 Å) and eight longer (2.67 Å) Gd–O bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There is two shorter (1.96 Å) and four longer (2.00 Å) Ta–O bond length. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two equivalent GdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–41°. There are a spread of Ta–O bond distances ranging from 1.92–2.05 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Na1+ and two Ta5+more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1210527
- 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; Na2GdTa5O15; Gd-Na-O-Ta
- OSTI Identifier:
- 1714854
- DOI:
- https://doi.org/10.17188/1714854
Citation Formats
The Materials Project. Materials Data on Na2GdTa5O15 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1714854.
The Materials Project. Materials Data on Na2GdTa5O15 by Materials Project. United States. doi:https://doi.org/10.17188/1714854
The Materials Project. 2020.
"Materials Data on Na2GdTa5O15 by Materials Project". United States. doi:https://doi.org/10.17188/1714854. https://www.osti.gov/servlets/purl/1714854. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1714854,
title = {Materials Data on Na2GdTa5O15 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2GdTa5O15 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.72 Å) and four longer (2.91 Å) Na–O bond lengths. Gd3+ is bonded to twelve O2- atoms to form GdO12 cuboctahedra that share faces with two equivalent GdO12 cuboctahedra and faces with eight equivalent TaO6 octahedra. There are four shorter (2.60 Å) and eight longer (2.67 Å) Gd–O bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There is two shorter (1.96 Å) and four longer (2.00 Å) Ta–O bond length. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two equivalent GdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–41°. There are a spread of Ta–O bond distances ranging from 1.92–2.05 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Na1+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Gd3+ and two equivalent Ta5+ atoms.},
doi = {10.17188/1714854},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}