Materials Data on H26Pd5(C11O8)2 by Materials Project

doi:10.17188/1672315

Title: Materials Data on H26Pd5(C11O8)2 by Materials Project

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Abstract

(Pd2C3O4)2Pd(C5H7OO)2(CH3)4(CO2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four hydrogen carbon molecules, two methanediol molecules, one Pd(C5H7OO)2 cluster, and two Pd2C3O4 clusters. In the Pd(C5H7OO)2 cluster, Pd2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.47 Å) and two longer (2.59 Å) Pd–O bond lengths. There are five inequivalent C+0.18- sites. In the first C+0.18- site, C+0.18- is bonded in a 1-coordinate geometry to three C+0.18-, one H1+, and one O2- atom. There are a spread of C–C bond distances ranging from 1.39–1.77 Å. The C–H bond length is 1.75 Å. The C–O bond length is 2.16 Å. In the second C+0.18- site, C+0.18- is bonded in a 5-coordinate geometry to four C+0.18- and one H1+ atom. There are a spread of C–C bond distances ranging from 1.38–1.88 Å. The C–H bond length is 1.85 Å. In the third C+0.18- site, C+0.18- is bonded in a 2-coordinate geometry to three C+0.18-, one H1+, and one O2- atom. The C–C bond length is 1.65 Å. The C–H bond length is 1.39 Å. The C–O bond length is 2.16 Å. In the fourth C+0.18- site, C+0.18- is bonded inmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1195390

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; H26Pd5(C11O8)2; C-H-O-Pd

OSTI Identifier:: 1672315

DOI:: https://doi.org/10.17188/1672315

Citation Formats


                    The Materials Project. Materials Data on H26Pd5(C11O8)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1672315.

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                    The Materials Project. Materials Data on H26Pd5(C11O8)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1672315

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                    The Materials Project. 2019.  
"Materials Data on H26Pd5(C11O8)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1672315.  https://www.osti.gov/servlets/purl/1672315. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1672315,

  title        = {Materials Data on H26Pd5(C11O8)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(Pd2C3O4)2Pd(C5H7OO)2(CH3)4(CO2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four hydrogen carbon molecules, two methanediol molecules, one Pd(C5H7OO)2 cluster, and two Pd2C3O4 clusters. In the Pd(C5H7OO)2 cluster, Pd2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.47 Å) and two longer (2.59 Å) Pd–O bond lengths. There are five inequivalent C+0.18- sites. In the first C+0.18- site, C+0.18- is bonded in a 1-coordinate geometry to three C+0.18-, one H1+, and one O2- atom. There are a spread of C–C bond distances ranging from 1.39–1.77 Å. The C–H bond length is 1.75 Å. The C–O bond length is 2.16 Å. In the second C+0.18- site, C+0.18- is bonded in a 5-coordinate geometry to four C+0.18- and one H1+ atom. There are a spread of C–C bond distances ranging from 1.38–1.88 Å. The C–H bond length is 1.85 Å. In the third C+0.18- site, C+0.18- is bonded in a 2-coordinate geometry to three C+0.18-, one H1+, and one O2- atom. The C–C bond length is 1.65 Å. The C–H bond length is 1.39 Å. The C–O bond length is 2.16 Å. In the fourth C+0.18- site, C+0.18- is bonded in a distorted bent 120 degrees geometry to two C+0.18- and three H1+ atoms. There are a spread of C–H bond distances ranging from 1.10–1.70 Å. In the fifth C+0.18- site, C+0.18- is bonded in a distorted bent 120 degrees geometry to two C+0.18- and three H1+ atoms. There are a spread of C–H bond distances ranging from 0.81–1.79 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.18- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.18- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to two C+0.18- atoms. In the fourth H1+ site, H1+ is bonded in a 1-coordinate geometry to one C+0.18- atom. In the fifth H1+ site, H1+ is bonded in an L-shaped geometry to two C+0.18- atoms. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.18- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.18- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Pd2+, one C+0.18-, and one O2- atom. The O–O bond length is 2.09 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Pd2+, one C+0.18-, and one O2- atom. In each Pd2C3O4 cluster, there are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a distorted linear geometry to one C+0.18- and one O2- atom. The Pd–C bond length is 2.25 Å. The Pd–O bond length is 2.52 Å. In the second Pd2+ site, Pd2+ is bonded in a 2-coordinate geometry to one C+0.18- and one O2- atom. The Pd–C bond length is 2.36 Å. The Pd–O bond length is 2.59 Å. There are three inequivalent C+0.18- sites. In the first C+0.18- site, C+0.18- is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.37 Å) C–O bond length. In the second C+0.18- site, C+0.18- is bonded in a single-bond geometry to one Pd2+ and one O2- atom. The C–O bond length is 0.79 Å. In the third C+0.18- site, C+0.18- is bonded in a single-bond geometry to one Pd2+ and one O2- atom. The C–O bond length is 0.93 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.18- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.18- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Pd2+ and one C+0.18- atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Pd2+ and one C+0.18- atom.},

  doi          = {10.17188/1672315},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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