U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NdLuS3 by Materials Project
Abstract
LuNdS3 is Ilmenite-like structured and crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Lu3+ is bonded to six S2- atoms to form distorted LuS6 pentagonal pyramids that share corners with eight equivalent NdS6 octahedra, edges with two equivalent NdS6 octahedra, and faces with two equivalent LuS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 22–70°. There are a spread of Lu–S bond distances ranging from 2.66–2.81 Å. Nd3+ is bonded to six S2- atoms to form NdS6 octahedra that share corners with two equivalent NdS6 octahedra, corners with eight equivalent LuS6 pentagonal pyramids, edges with two equivalent NdS6 octahedra, and edges with two equivalent LuS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of Nd–S bond distances ranging from 2.80–2.82 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Lu3+ and two equivalent Nd3+ atoms to form corner-sharing SNd2Lu2 tetrahedra. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Lu3+ and two equivalent Nd3+ atoms.
- Publication Date:
- Other Number(s):
- mp-1205870
- 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; Lu-Nd-S; NdLuS3; crystal structure
- OSTI Identifier:
- 1734171
- DOI:
- https://doi.org/10.17188/1734171
Citation Formats
Materials Data on NdLuS3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1734171.
Materials Data on NdLuS3 by Materials Project. United States. doi:https://doi.org/10.17188/1734171
2020.
"Materials Data on NdLuS3 by Materials Project". United States. doi:https://doi.org/10.17188/1734171. https://www.osti.gov/servlets/purl/1734171. Pub date:Sun May 03 04:00:00 UTC 2020
@article{osti_1734171,
title = {Materials Data on NdLuS3 by Materials Project},
abstractNote = {LuNdS3 is Ilmenite-like structured and crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Lu3+ is bonded to six S2- atoms to form distorted LuS6 pentagonal pyramids that share corners with eight equivalent NdS6 octahedra, edges with two equivalent NdS6 octahedra, and faces with two equivalent LuS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 22–70°. There are a spread of Lu–S bond distances ranging from 2.66–2.81 Å. Nd3+ is bonded to six S2- atoms to form NdS6 octahedra that share corners with two equivalent NdS6 octahedra, corners with eight equivalent LuS6 pentagonal pyramids, edges with two equivalent NdS6 octahedra, and edges with two equivalent LuS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of Nd–S bond distances ranging from 2.80–2.82 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Lu3+ and two equivalent Nd3+ atoms to form corner-sharing SNd2Lu2 tetrahedra. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Lu3+ and two equivalent Nd3+ atoms.},
doi = {10.17188/1734171},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}