U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on PdC2S2(O4F)2 by Materials Project
Abstract
PdC2S2(O4F)2 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four PdC2S2(O4F)2 clusters. Pd2+ is bonded in a square co-planar geometry to two C4+ and two O2- atoms. There is one shorter (1.92 Å) and one longer (1.93 Å) Pd–C bond length. Both Pd–O bond lengths are 2.05 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted single-bond geometry to one Pd2+ and one O2- atom. The C–O bond length is 1.14 Å. In the second C4+ site, C4+ is bonded in a distorted single-bond geometry to one Pd2+ and one O2- atom. The C–O bond length is 1.14 Å. There are two inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There are a spread of S–O bond distances ranging from 1.43–1.52 Å. The S–F bond length is 1.61 Å. In the second S4+ site, S4+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There are a spread of S–O bond distances ranging from 1.43–1.51 Å. The S–F bond lengthmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-566960
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; PdC2S2(O4F)2; C-F-O-Pd-S
- OSTI Identifier:
- 1273622
- DOI:
- https://doi.org/10.17188/1273622
Citation Formats
The Materials Project. Materials Data on PdC2S2(O4F)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1273622.
The Materials Project. Materials Data on PdC2S2(O4F)2 by Materials Project. United States. doi:https://doi.org/10.17188/1273622
The Materials Project. 2020.
"Materials Data on PdC2S2(O4F)2 by Materials Project". United States. doi:https://doi.org/10.17188/1273622. https://www.osti.gov/servlets/purl/1273622. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1273622,
title = {Materials Data on PdC2S2(O4F)2 by Materials Project},
author = {The Materials Project},
abstractNote = {PdC2S2(O4F)2 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four PdC2S2(O4F)2 clusters. Pd2+ is bonded in a square co-planar geometry to two C4+ and two O2- atoms. There is one shorter (1.92 Å) and one longer (1.93 Å) Pd–C bond length. Both Pd–O bond lengths are 2.05 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted single-bond geometry to one Pd2+ and one O2- atom. The C–O bond length is 1.14 Å. In the second C4+ site, C4+ is bonded in a distorted single-bond geometry to one Pd2+ and one O2- atom. The C–O bond length is 1.14 Å. There are two inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There are a spread of S–O bond distances ranging from 1.43–1.52 Å. The S–F bond length is 1.61 Å. In the second S4+ site, S4+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There are a spread of S–O bond distances ranging from 1.43–1.51 Å. The S–F bond length is 1.61 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pd2+ and one S4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pd2+ and one S4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S4+ atom.},
doi = {10.17188/1273622},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}