Materials Data on H12PdC4(NO5)2 by Materials Project

doi:10.17188/1758425

Title: Materials Data on H12PdC4(NO5)2 by Materials Project

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Abstract

Pd(CO2)4(NH4)2(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonium molecules, four water molecules, and two Pd(CO2)4 clusters. In each Pd(CO2)4 cluster, Pd4+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.05 Å) Pd–O bond lengths. There are two inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.30 Å) C–O bond length. In the second C+2.50+ site, C+2.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pd4+ and one C+2.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometrymore » to one Pd4+ and one C+2.50+ atom.« less

Authors:: The Materials Project

Publication Date:: 2020-09-03

Other Number(s):: mp-1212673

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; H12PdC4(NO5)2; C-H-N-O-Pd

OSTI Identifier:: 1758425

DOI:: https://doi.org/10.17188/1758425

Citation Formats


                    The Materials Project. Materials Data on H12PdC4(NO5)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1758425.

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                    The Materials Project. Materials Data on H12PdC4(NO5)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1758425

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                    The Materials Project. 2020.  
"Materials Data on H12PdC4(NO5)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1758425.  https://www.osti.gov/servlets/purl/1758425. Pub date:Thu Sep 03 00:00:00 EDT 2020

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@article{osti_1758425,

  title        = {Materials Data on H12PdC4(NO5)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pd(CO2)4(NH4)2(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonium molecules, four water molecules, and two Pd(CO2)4 clusters. In each Pd(CO2)4 cluster, Pd4+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.05 Å) Pd–O bond lengths. There are two inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.30 Å) C–O bond length. In the second C+2.50+ site, C+2.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pd4+ and one C+2.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pd4+ and one C+2.50+ atom.},

  doi          = {10.17188/1758425},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {9}

}

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DOI: https://doi.org/10.17188/1758425

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