U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Sm4Cl6O by Materials Project
Abstract
Sm4OCl6 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded in a 1-coordinate geometry to one O2- and five Cl1- atoms. The Sm–O bond length is 2.25 Å. There are a spread of Sm–Cl bond distances ranging from 2.82–2.93 Å. In the second Sm2+ site, Sm2+ is bonded in a 1-coordinate geometry to one O2- and six Cl1- atoms. The Sm–O bond length is 2.34 Å. There are three shorter (2.98 Å) and three longer (2.99 Å) Sm–Cl bond lengths. O2- is bonded to four Sm2+ atoms to form OSm4 trigonal pyramids that share corners with six equivalent ClSm4 tetrahedra and edges with three equivalent ClSm4 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Sm2+ atoms. In the second Cl1- site, Cl1- is bonded to four Sm2+ atoms to form distorted ClSm4 tetrahedra that share corners with eight equivalent ClSm4 tetrahedra, corners with two equivalent OSm4 trigonal pyramids, and an edgeedge with one OSm4 trigonal pyramid.
- Publication Date:
- Other Number(s):
- mp-28544
- 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; Cl-O-Sm; Sm4Cl6O; crystal structure
- OSTI Identifier:
- 1202648
- DOI:
- https://doi.org/10.17188/1202648
Citation Formats
Materials Data on Sm4Cl6O by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1202648.
Materials Data on Sm4Cl6O by Materials Project. United States. doi:https://doi.org/10.17188/1202648
2020.
"Materials Data on Sm4Cl6O by Materials Project". United States. doi:https://doi.org/10.17188/1202648. https://www.osti.gov/servlets/purl/1202648. Pub date:Fri Jul 24 04:00:00 UTC 2020
@article{osti_1202648,
title = {Materials Data on Sm4Cl6O by Materials Project},
abstractNote = {Sm4OCl6 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded in a 1-coordinate geometry to one O2- and five Cl1- atoms. The Sm–O bond length is 2.25 Å. There are a spread of Sm–Cl bond distances ranging from 2.82–2.93 Å. In the second Sm2+ site, Sm2+ is bonded in a 1-coordinate geometry to one O2- and six Cl1- atoms. The Sm–O bond length is 2.34 Å. There are three shorter (2.98 Å) and three longer (2.99 Å) Sm–Cl bond lengths. O2- is bonded to four Sm2+ atoms to form OSm4 trigonal pyramids that share corners with six equivalent ClSm4 tetrahedra and edges with three equivalent ClSm4 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Sm2+ atoms. In the second Cl1- site, Cl1- is bonded to four Sm2+ atoms to form distorted ClSm4 tetrahedra that share corners with eight equivalent ClSm4 tetrahedra, corners with two equivalent OSm4 trigonal pyramids, and an edgeedge with one OSm4 trigonal pyramid.},
doi = {10.17188/1202648},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}