U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaTm2NiO5 by Materials Project
Abstract
Tm2BaNiO5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.87 Å) and eight longer (2.95 Å) Ba–O bond lengths. Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.21–2.40 Å. Ni2+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.89 Å) and four longer (2.20 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Tm3+, and two equivalent Ni2+ atoms to form distorted corner-sharing OBa2Tm2Ni2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Tm3+, and one Ni2+ atom.
- Publication Date:
- Other Number(s):
- mp-18756
- 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; Ba-Ni-O-Tm; BaTm2NiO5; crystal structure
- OSTI Identifier:
- 1193453
- DOI:
- https://doi.org/10.17188/1193453
Citation Formats
Materials Data on BaTm2NiO5 by Materials Project. United States: N. p., 2017.
Web. doi:10.17188/1193453.
Materials Data on BaTm2NiO5 by Materials Project. United States. doi:https://doi.org/10.17188/1193453
2017.
"Materials Data on BaTm2NiO5 by Materials Project". United States. doi:https://doi.org/10.17188/1193453. https://www.osti.gov/servlets/purl/1193453. Pub date:Tue Jul 18 04:00:00 UTC 2017
@article{osti_1193453,
title = {Materials Data on BaTm2NiO5 by Materials Project},
abstractNote = {Tm2BaNiO5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.87 Å) and eight longer (2.95 Å) Ba–O bond lengths. Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.21–2.40 Å. Ni2+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.89 Å) and four longer (2.20 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Tm3+, and two equivalent Ni2+ atoms to form distorted corner-sharing OBa2Tm2Ni2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Tm3+, and one Ni2+ atom.},
doi = {10.17188/1193453},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}