Materials Data on NaCo2HSe2O7 by Materials Project

doi:10.17188/1288123

Title: Materials Data on NaCo2HSe2O7 by Materials Project

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Abstract

NaCo2(SeO3)2(OH) crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 63–77°. There are three shorter (2.31 Å) and one longer (2.36 Å) Na–O bond lengths. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent NaO4 tetrahedra and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.08–2.14 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent NaO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.08–2.18 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent Se2+ sites. In the first Se2+ site, Se2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.77 Å) Se–O bond length.more »« less

Authors:: The Materials Project

Publication Date:: 2017-07-21

Other Number(s):: mp-743889

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; NaCo2HSe2O7; Co-H-Na-O-Se

OSTI Identifier:: 1288123

DOI:: https://doi.org/10.17188/1288123

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                    The Materials Project. Materials Data on NaCo2HSe2O7 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1288123.

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                    The Materials Project. Materials Data on NaCo2HSe2O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1288123

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                    The Materials Project. 2017.  
"Materials Data on NaCo2HSe2O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1288123.  https://www.osti.gov/servlets/purl/1288123. Pub date:Fri Jul 21 00:00:00 EDT 2017

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@article{osti_1288123,

  title        = {Materials Data on NaCo2HSe2O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaCo2(SeO3)2(OH) crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 63–77°. There are three shorter (2.31 Å) and one longer (2.36 Å) Na–O bond lengths. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent NaO4 tetrahedra and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.08–2.14 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent NaO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.08–2.18 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent Se2+ sites. In the first Se2+ site, Se2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.77 Å) Se–O bond length. In the second Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.75 Å) Se–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Co4+, and one Se2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co4+ and one Se2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Co4+ and one H1+ atom. In the fourth O2- site, O2- is bonded to one Na1+, two equivalent Co4+, and one Se2+ atom to form distorted corner-sharing ONaCo2Se tetrahedra. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Co4+, and one Se2+ atom.},

  doi          = {10.17188/1288123},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1288123

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