U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Tb2FeSi2 by Materials Project
Abstract
Tb2FeSi2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six Si4- atoms to form distorted TbSi6 pentagonal pyramids that share corners with four equivalent TbSi6 pentagonal pyramids, corners with four equivalent FeSi4 tetrahedra, edges with six equivalent TbSi6 pentagonal pyramids, edges with two equivalent FeSi4 tetrahedra, and a faceface with one TbSi6 pentagonal pyramid. There are a spread of Tb–Si bond distances ranging from 2.85–3.23 Å. In the second Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Tb–Si bond distances ranging from 2.90–3.25 Å. Fe2+ is bonded to four Si4- atoms to form FeSi4 tetrahedra that share corners with four equivalent TbSi6 pentagonal pyramids, corners with two equivalent FeSi4 tetrahedra, edges with two equivalent TbSi6 pentagonal pyramids, and edges with two equivalent FeSi4 tetrahedra. There are a spread of Fe–Si bond distances ranging from 2.33–2.46 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Tb3+, one Fe2+, and one Si4- atom. The Si–Si bond length is 2.53 Å. In themore »
- Publication Date:
- Other Number(s):
- mp-31094
- 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; Fe-Si-Tb; Tb2FeSi2; crystal structure
- OSTI Identifier:
- 1205420
- DOI:
- https://doi.org/10.17188/1205420
Citation Formats
Materials Data on Tb2FeSi2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1205420.
Materials Data on Tb2FeSi2 by Materials Project. United States. doi:https://doi.org/10.17188/1205420
2020.
"Materials Data on Tb2FeSi2 by Materials Project". United States. doi:https://doi.org/10.17188/1205420. https://www.osti.gov/servlets/purl/1205420. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1205420,
title = {Materials Data on Tb2FeSi2 by Materials Project},
abstractNote = {Tb2FeSi2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six Si4- atoms to form distorted TbSi6 pentagonal pyramids that share corners with four equivalent TbSi6 pentagonal pyramids, corners with four equivalent FeSi4 tetrahedra, edges with six equivalent TbSi6 pentagonal pyramids, edges with two equivalent FeSi4 tetrahedra, and a faceface with one TbSi6 pentagonal pyramid. There are a spread of Tb–Si bond distances ranging from 2.85–3.23 Å. In the second Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Tb–Si bond distances ranging from 2.90–3.25 Å. Fe2+ is bonded to four Si4- atoms to form FeSi4 tetrahedra that share corners with four equivalent TbSi6 pentagonal pyramids, corners with two equivalent FeSi4 tetrahedra, edges with two equivalent TbSi6 pentagonal pyramids, and edges with two equivalent FeSi4 tetrahedra. There are a spread of Fe–Si bond distances ranging from 2.33–2.46 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Tb3+, one Fe2+, and one Si4- atom. The Si–Si bond length is 2.53 Å. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to six Tb3+ and three equivalent Fe2+ atoms.},
doi = {10.17188/1205420},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}