U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NdScS3 by Materials Project
Abstract
NdScS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Nd3+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.84–3.38 Å. Sc3+ is bonded to six S2- atoms to form corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Sc–S bond distances ranging from 2.56–2.60 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Nd3+ and two equivalent Sc3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Nd3+ and two equivalent Sc3+ atoms. In the third S2- site, S2- is bonded to two equivalent Nd3+ and two equivalent Sc3+ atoms to form distorted corner-sharing SNd2Sc2 trigonal pyramids.
- Publication Date:
- Other Number(s):
- mp-1105614
- 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; Nd-S-Sc; NdScS3; crystal structure
- OSTI Identifier:
- 1742011
- DOI:
- https://doi.org/10.17188/1742011
Citation Formats
Materials Data on NdScS3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1742011.
Materials Data on NdScS3 by Materials Project. United States. doi:https://doi.org/10.17188/1742011
2020.
"Materials Data on NdScS3 by Materials Project". United States. doi:https://doi.org/10.17188/1742011. https://www.osti.gov/servlets/purl/1742011. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1742011,
title = {Materials Data on NdScS3 by Materials Project},
abstractNote = {NdScS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Nd3+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.84–3.38 Å. Sc3+ is bonded to six S2- atoms to form corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Sc–S bond distances ranging from 2.56–2.60 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Nd3+ and two equivalent Sc3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Nd3+ and two equivalent Sc3+ atoms. In the third S2- site, S2- is bonded to two equivalent Nd3+ and two equivalent Sc3+ atoms to form distorted corner-sharing SNd2Sc2 trigonal pyramids.},
doi = {10.17188/1742011},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}