Materials Data on Rb2PdC4N4O by Materials Project

doi:10.17188/1651498

Title: Materials Data on Rb2PdC4N4O by Materials Project

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Abstract

Rb2PdC4N4O crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to six N3- and one O2- atom. There are a spread of Rb–N bond distances ranging from 3.09–3.26 Å. The Rb–O bond length is 3.16 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to six N3- and two equivalent O2- atoms. There are a spread of Rb–N bond distances ranging from 3.06–3.18 Å. Both Rb–O bond lengths are 3.26 Å. Pd2+ is bonded in a square co-planar geometry to four C+2.50+ atoms. All Pd–C bond lengths are 2.00 Å. There are two inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a distorted single-bond geometry to one Pd2+ and one N3- atom. The C–N bond length is 1.18 Å. In the second C+2.50+ site, C+2.50+ is bonded in a distorted single-bond geometry to one Pd2+ and one N3- atom. The C–N bond length is 1.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three Rb1+ and one C+2.50+ atom.more »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1203396

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; Rb2PdC4N4O; C-N-O-Pd-Rb

OSTI Identifier:: 1651498

DOI:: https://doi.org/10.17188/1651498

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                    The Materials Project. Materials Data on Rb2PdC4N4O by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1651498.

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                    The Materials Project. Materials Data on Rb2PdC4N4O by Materials Project.  United States.  doi:https://doi.org/10.17188/1651498

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                    The Materials Project. 2019.  
"Materials Data on Rb2PdC4N4O by Materials Project".  United States.  doi:https://doi.org/10.17188/1651498.  https://www.osti.gov/servlets/purl/1651498. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1651498,

  title        = {Materials Data on Rb2PdC4N4O by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Rb2PdC4N4O crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to six N3- and one O2- atom. There are a spread of Rb–N bond distances ranging from 3.09–3.26 Å. The Rb–O bond length is 3.16 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to six N3- and two equivalent O2- atoms. There are a spread of Rb–N bond distances ranging from 3.06–3.18 Å. Both Rb–O bond lengths are 3.26 Å. Pd2+ is bonded in a square co-planar geometry to four C+2.50+ atoms. All Pd–C bond lengths are 2.00 Å. There are two inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a distorted single-bond geometry to one Pd2+ and one N3- atom. The C–N bond length is 1.18 Å. In the second C+2.50+ site, C+2.50+ is bonded in a distorted single-bond geometry to one Pd2+ and one N3- atom. The C–N bond length is 1.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three Rb1+ and one C+2.50+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three Rb1+, one C+2.50+, and one O2- atom. The N–O bond length is 3.08 Å. O2- is bonded in a 5-coordinate geometry to three Rb1+ and two equivalent N3- atoms.},

  doi          = {10.17188/1651498},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1651498

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