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Title: Materials Data on Sb4PdC4(O2F11)2 by Materials Project

Abstract

Pd(CO)4(Sb2F11)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Pd(CO)4 clusters and eight Sb2F11 clusters. In each Pd(CO)4 cluster, Pd2+ is bonded in a rectangular see-saw-like geometry to four C4+ atoms. There is one shorter (1.99 Å) and three longer (2.00 Å) Pd–C bond length. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a single-bond geometry to one Pd2+ and one O2- atom. The C–O bond length is 1.13 Å. In the second C4+ site, C4+ is bonded in a single-bond geometry to one Pd2+ and one O2- atom. The C–O bond length is 1.13 Å. In the third C4+ site, C4+ is bonded in a single-bond geometry to one Pd2+ and one O2- atom. The C–O bond length is 1.13 Å. In the fourth C4+ site, C4+ is bonded in a single-bond geometry to one Pd2+ and one O2- atom. The C–O bond length is 1.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom.more » In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In each Sb2F11 cluster, there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Sb–F bond distances ranging from 1.89–2.10 Å. In the second Sb3+ site, Sb3+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Sb–F bond distances ranging from 1.88–2.06 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb3+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.« less

Publication Date:
Other Number(s):
mp-557661
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Sb4PdC4(O2F11)2; C-F-O-Pd-Sb
OSTI Identifier:
1269944
DOI:
https://doi.org/10.17188/1269944

Citation Formats

The Materials Project. Materials Data on Sb4PdC4(O2F11)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269944.
The Materials Project. Materials Data on Sb4PdC4(O2F11)2 by Materials Project. United States. doi:https://doi.org/10.17188/1269944
The Materials Project. 2020. "Materials Data on Sb4PdC4(O2F11)2 by Materials Project". United States. doi:https://doi.org/10.17188/1269944. https://www.osti.gov/servlets/purl/1269944. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1269944,
title = {Materials Data on Sb4PdC4(O2F11)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Pd(CO)4(Sb2F11)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Pd(CO)4 clusters and eight Sb2F11 clusters. In each Pd(CO)4 cluster, Pd2+ is bonded in a rectangular see-saw-like geometry to four C4+ atoms. There is one shorter (1.99 Å) and three longer (2.00 Å) Pd–C bond length. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a single-bond geometry to one Pd2+ and one O2- atom. The C–O bond length is 1.13 Å. In the second C4+ site, C4+ is bonded in a single-bond geometry to one Pd2+ and one O2- atom. The C–O bond length is 1.13 Å. In the third C4+ site, C4+ is bonded in a single-bond geometry to one Pd2+ and one O2- atom. The C–O bond length is 1.13 Å. In the fourth C4+ site, C4+ is bonded in a single-bond geometry to one Pd2+ and one O2- atom. The C–O bond length is 1.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In each Sb2F11 cluster, there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Sb–F bond distances ranging from 1.89–2.10 Å. In the second Sb3+ site, Sb3+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Sb–F bond distances ranging from 1.88–2.06 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb3+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.},
doi = {10.17188/1269944},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}