Materials Data on Na2CaH10C2O11 by Materials Project

doi:10.17188/1199987

Title: Materials Data on Na2CaH10C2O11 by Materials Project

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Abstract

Na2CaC2H10O11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Na–H bond length is 2.45 Å. There are a spread of Na–O bond distances ranging from 2.38–2.67 Å. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.64 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. 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. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+more »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-24229

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; Na2CaH10C2O11; C-Ca-H-Na-O

OSTI Identifier:: 1199987

DOI:: https://doi.org/10.17188/1199987

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                    The Materials Project. Materials Data on Na2CaH10C2O11 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199987.

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                    The Materials Project. Materials Data on Na2CaH10C2O11 by Materials Project.  United States.  doi:https://doi.org/10.17188/1199987

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                    The Materials Project. 2020.  
"Materials Data on Na2CaH10C2O11 by Materials Project".  United States.  doi:https://doi.org/10.17188/1199987.  https://www.osti.gov/servlets/purl/1199987. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1199987,

  title        = {Materials Data on Na2CaH10C2O11 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na2CaC2H10O11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Na–H bond length is 2.45 Å. There are a spread of Na–O bond distances ranging from 2.38–2.67 Å. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.64 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. 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. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one H1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, one C4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two equivalent H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, one Ca2+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Ca2+, and two H1+ atoms.},

  doi          = {10.17188/1199987},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1199987

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