U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaNd2FeS5 by Materials Project
Abstract
BaNd2FeS5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten S2- atoms. There are two shorter (3.38 Å) and eight longer (3.39 Å) Ba–S bond lengths. Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.81–3.06 Å. Fe2+ is bonded in a distorted tetrahedral geometry to four equivalent S2- atoms. All Fe–S bond lengths are 2.26 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Nd3+, and one Fe2+ atom. In the second S2- site, S2- is bonded to two equivalent Ba2+ and four equivalent Nd3+ atoms to form corner-sharing SBa2Nd4 octahedra. The corner-sharing octahedra tilt angles range from 0–39°.
- Publication Date:
- Other Number(s):
- mp-16533
- 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-Fe-Nd-S; BaNd2FeS5; crystal structure
- OSTI Identifier:
- 1191984
- DOI:
- https://doi.org/10.17188/1191984
Citation Formats
Materials Data on BaNd2FeS5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1191984.
Materials Data on BaNd2FeS5 by Materials Project. United States. doi:https://doi.org/10.17188/1191984
2020.
"Materials Data on BaNd2FeS5 by Materials Project". United States. doi:https://doi.org/10.17188/1191984. https://www.osti.gov/servlets/purl/1191984. Pub date:Sat Jul 18 04:00:00 UTC 2020
@article{osti_1191984,
title = {Materials Data on BaNd2FeS5 by Materials Project},
abstractNote = {BaNd2FeS5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten S2- atoms. There are two shorter (3.38 Å) and eight longer (3.39 Å) Ba–S bond lengths. Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.81–3.06 Å. Fe2+ is bonded in a distorted tetrahedral geometry to four equivalent S2- atoms. All Fe–S bond lengths are 2.26 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Nd3+, and one Fe2+ atom. In the second S2- site, S2- is bonded to two equivalent Ba2+ and four equivalent Nd3+ atoms to form corner-sharing SBa2Nd4 octahedra. The corner-sharing octahedra tilt angles range from 0–39°.},
doi = {10.17188/1191984},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}