Materials Data on Na2H6C4O7 by Materials Project

doi:10.17188/1285474

Title: Materials Data on Na2H6C4O7 by Materials Project

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Abstract

Na2C2H6O5(CO)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of eight formaldehyde molecules and two Na2C2H6O5 sheets oriented in the (0, 0, 1) direction. In each Na2C2H6O5 sheet, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.63 Å. C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.27 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Na1+ and one C+1.50+ atom. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Na1+ and two equivalent H1+ atoms. In themore »« less

Authors:: The Materials Project

Publication Date:: Sat Jul 18 00:00:00 EDT 2020

Other Number(s):: mp-699317

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; Na2H6C4O7; C-H-Na-O

OSTI Identifier:: 1285474

DOI:: https://doi.org/10.17188/1285474

Citation Formats


                    The Materials Project. Materials Data on Na2H6C4O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1285474.

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                    The Materials Project. Materials Data on Na2H6C4O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1285474

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                    The Materials Project. 2020.  
"Materials Data on Na2H6C4O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1285474.  https://www.osti.gov/servlets/purl/1285474. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1285474,

  title        = {Materials Data on Na2H6C4O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na2C2H6O5(CO)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of eight formaldehyde molecules and two Na2C2H6O5 sheets oriented in the (0, 0, 1) direction. In each Na2C2H6O5 sheet, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.63 Å. C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.27 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Na1+ and one C+1.50+ atom. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Na1+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms.},

  doi          = {10.17188/1285474},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jul 18 00:00:00 EDT 2020},

  month        = {Sat Jul 18 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1285474

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