Materials Data on ZnHC4O3 by Materials Project

doi:10.17188/1652994

Title: Materials Data on ZnHC4O3 by Materials Project

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Abstract

CZnC2O3CH crystallizes in the trigonal R-3 space group. The structure is one-dimensional and consists of eighteen methane molecules; eighteen methane molecules; and six ZnC2O3 ribbons oriented in the (0, 0, 1) direction. In each ZnC2O3 ribbon, Zn2+ is bonded to five O2- atoms to form distorted edge-sharing ZnO5 square pyramids. There are a spread of Zn–O bond distances ranging from 2.02–2.12 Å. There are two inequivalent C+0.75+ sites. In the first C+0.75+ site, C+0.75+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.36 Å. In the second C+0.75+ site, C+0.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.29 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zn2+ and one C+0.75+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one C+0.75+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C+0.75+ atom.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1093996

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; ZnHC4O3; C-H-O-Zn

OSTI Identifier:: 1652994

DOI:: https://doi.org/10.17188/1652994

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                    The Materials Project. Materials Data on ZnHC4O3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1652994.

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                    The Materials Project. Materials Data on ZnHC4O3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1652994

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                    The Materials Project. 2020.  
"Materials Data on ZnHC4O3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1652994.  https://www.osti.gov/servlets/purl/1652994. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1652994,

  title        = {Materials Data on ZnHC4O3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CZnC2O3CH crystallizes in the trigonal R-3 space group. The structure is one-dimensional and consists of eighteen methane molecules; eighteen methane molecules; and six ZnC2O3 ribbons oriented in the (0, 0, 1) direction. In each ZnC2O3 ribbon, Zn2+ is bonded to five O2- atoms to form distorted edge-sharing ZnO5 square pyramids. There are a spread of Zn–O bond distances ranging from 2.02–2.12 Å. There are two inequivalent C+0.75+ sites. In the first C+0.75+ site, C+0.75+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.36 Å. In the second C+0.75+ site, C+0.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.29 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zn2+ and one C+0.75+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one C+0.75+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C+0.75+ atom.},

  doi          = {10.17188/1652994},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1652994

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