Materials Data on NaCu2H2(SeO5)2 by Materials Project

doi:10.17188/1272794

Title: Materials Data on NaCu2H2(SeO5)2 by Materials Project

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Abstract

NaCu2H2(SeO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share corners with four equivalent SeO4 tetrahedra, edges with four equivalent CuO6 octahedra, and edges with two equivalent SeO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.56–2.77 Å. Cu+2.50+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent SeO4 tetrahedra, edges with two equivalent NaO8 hexagonal bipyramids, and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.90–2.40 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent NaO8 hexagonal bipyramids, corners with four equivalent CuO6 octahedra, and an edgeedge with one NaO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Se–O bond distances ranging from 1.65–1.72 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Cu+2.50+, andmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-17

Other Number(s):: mp-722515

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; NaCu2H2(SeO5)2; Cu-H-Na-O-Se

OSTI Identifier:: 1272794

DOI:: https://doi.org/10.17188/1272794

Citation Formats


                    The Materials Project. Materials Data on NaCu2H2(SeO5)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1272794.

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                    The Materials Project. Materials Data on NaCu2H2(SeO5)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1272794

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                    The Materials Project. 2020.  
"Materials Data on NaCu2H2(SeO5)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1272794.  https://www.osti.gov/servlets/purl/1272794. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1272794,

  title        = {Materials Data on NaCu2H2(SeO5)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaCu2H2(SeO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share corners with four equivalent SeO4 tetrahedra, edges with four equivalent CuO6 octahedra, and edges with two equivalent SeO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.56–2.77 Å. Cu+2.50+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent SeO4 tetrahedra, edges with two equivalent NaO8 hexagonal bipyramids, and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.90–2.40 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent NaO8 hexagonal bipyramids, corners with four equivalent CuO6 octahedra, and an edgeedge with one NaO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Se–O bond distances ranging from 1.65–1.72 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Cu+2.50+, and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Cu+2.50+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu+2.50+ and one H1+ atom.},

  doi          = {10.17188/1272794},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1272794

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