Materials Data on Na2CaH4(CO4)2 by Materials Project

doi:10.17188/1708742

Title: Materials Data on Na2CaH4(CO4)2 by Materials Project

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Abstract

Na2CaH4(CO4)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.42 Å. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.46–2.56 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. There are two 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 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Ca2+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Ca2+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bondmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1195650

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; Na2CaH4(CO4)2; C-Ca-H-Na-O

OSTI Identifier:: 1708742

DOI:: https://doi.org/10.17188/1708742

Citation Formats


                    The Materials Project. Materials Data on Na2CaH4(CO4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1708742.

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                    The Materials Project. Materials Data on Na2CaH4(CO4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1708742

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                    The Materials Project. 2020.  
"Materials Data on Na2CaH4(CO4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1708742.  https://www.osti.gov/servlets/purl/1708742. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1708742,

  title        = {Materials Data on Na2CaH4(CO4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na2CaH4(CO4)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.42 Å. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.46–2.56 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. There are two 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 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Ca2+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Ca2+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms.},

  doi          = {10.17188/1708742},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1708742

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