U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Nd4S4Cl2O by Materials Project
Abstract
Nd4S4OCl2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 1-coordinate geometry to five S2-, one O2-, and two equivalent Cl1- atoms. There are a spread of Nd–S bond distances ranging from 2.79–3.15 Å. The Nd–O bond length is 2.33 Å. Both Nd–Cl bond lengths are 2.91 Å. In the second Nd3+ site, Nd3+ is bonded in a 1-coordinate geometry to five S2-, one O2-, and two equivalent Cl1- atoms. There are a spread of Nd–S bond distances ranging from 2.82–3.33 Å. The Nd–O bond length is 2.35 Å. There are one shorter (2.90 Å) and one longer (2.93 Å) Nd–Cl bond lengths. In the third Nd3+ site, Nd3+ is bonded in a 1-coordinate geometry to four S2- and one O2- atom. There are a spread of Nd–S bond distances ranging from 2.79–3.03 Å. The Nd–O bond length is 2.39 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to five Nd3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Nd3+ atoms. In the thirdmore »
- Publication Date:
- Other Number(s):
- mp-1220227
- 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-Nd-O-S; Nd4S4Cl2O; crystal structure
- OSTI Identifier:
- 1652094
- DOI:
- https://doi.org/10.17188/1652094
Citation Formats
Materials Data on Nd4S4Cl2O by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1652094.
Materials Data on Nd4S4Cl2O by Materials Project. United States. doi:https://doi.org/10.17188/1652094
2020.
"Materials Data on Nd4S4Cl2O by Materials Project". United States. doi:https://doi.org/10.17188/1652094. https://www.osti.gov/servlets/purl/1652094. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1652094,
title = {Materials Data on Nd4S4Cl2O by Materials Project},
abstractNote = {Nd4S4OCl2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 1-coordinate geometry to five S2-, one O2-, and two equivalent Cl1- atoms. There are a spread of Nd–S bond distances ranging from 2.79–3.15 Å. The Nd–O bond length is 2.33 Å. Both Nd–Cl bond lengths are 2.91 Å. In the second Nd3+ site, Nd3+ is bonded in a 1-coordinate geometry to five S2-, one O2-, and two equivalent Cl1- atoms. There are a spread of Nd–S bond distances ranging from 2.82–3.33 Å. The Nd–O bond length is 2.35 Å. There are one shorter (2.90 Å) and one longer (2.93 Å) Nd–Cl bond lengths. In the third Nd3+ site, Nd3+ is bonded in a 1-coordinate geometry to four S2- and one O2- atom. There are a spread of Nd–S bond distances ranging from 2.79–3.03 Å. The Nd–O bond length is 2.39 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to five Nd3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Nd3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Nd3+ atoms. O2- is bonded in a tetrahedral geometry to four Nd3+ atoms. Cl1- is bonded in a 3-coordinate geometry to three Nd3+ atoms.},
doi = {10.17188/1652094},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}