Materials Data on ZnC5O8 by Materials Project

doi:10.17188/1687911

Title: Materials Data on ZnC5O8 by Materials Project

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Abstract

Zn(CO2)3(CO)2 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of sixteen formaldehyde molecules and eight Zn(CO2)3 clusters. In each Zn(CO2)3 cluster, Zn2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 1.91–2.70 Å. There are three inequivalent C+2.80+ sites. In the first C+2.80+ site, C+2.80+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.25 Å. In the second C+2.80+ site, C+2.80+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the third C+2.80+ site, C+2.80+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.27 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Zn2+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one C+2.80+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Zn2+ and one C+2.80+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to onemore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-1209101

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; ZnC5O8; C-O-Zn

OSTI Identifier:: 1687911

DOI:: https://doi.org/10.17188/1687911

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                    The Materials Project. Materials Data on ZnC5O8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1687911.

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                    The Materials Project. Materials Data on ZnC5O8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1687911

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                    The Materials Project. 2020.  
"Materials Data on ZnC5O8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1687911.  https://www.osti.gov/servlets/purl/1687911. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1687911,

  title        = {Materials Data on ZnC5O8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zn(CO2)3(CO)2 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of sixteen formaldehyde molecules and eight Zn(CO2)3 clusters. In each Zn(CO2)3 cluster, Zn2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 1.91–2.70 Å. There are three inequivalent C+2.80+ sites. In the first C+2.80+ site, C+2.80+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.25 Å. In the second C+2.80+ site, C+2.80+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the third C+2.80+ site, C+2.80+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.27 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Zn2+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one C+2.80+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Zn2+ and one C+2.80+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one O2- atom. The O–O bond length is 1.23 Å. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and one O2- atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one Zn2+ and one C+2.80+ atom.},

  doi          = {10.17188/1687911},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1687911

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