Materials Data on NaZn2HSe2O7 by Materials Project

doi:10.17188/1291002

Title: Materials Data on NaZn2HSe2O7 by Materials Project

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Abstract

NaZn2HSe2O7 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 ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 63–78°. There are three shorter (2.33 Å) and one longer (2.38 Å) Na–O bond lengths. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent NaO4 tetrahedra and edges with four ZnO6 octahedra. There are two shorter (2.04 Å) and four longer (2.18 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with three equivalent NaO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.07–2.22 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.74 Å) Se–O bondmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-758168

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; NaZn2HSe2O7; H-Na-O-Se-Zn

OSTI Identifier:: 1291002

DOI:: https://doi.org/10.17188/1291002

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                    The Materials Project. Materials Data on NaZn2HSe2O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1291002.

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                    The Materials Project. Materials Data on NaZn2HSe2O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1291002

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                    The Materials Project. 2020.  
"Materials Data on NaZn2HSe2O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1291002.  https://www.osti.gov/servlets/purl/1291002. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1291002,

  title        = {Materials Data on NaZn2HSe2O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaZn2HSe2O7 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 ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 63–78°. There are three shorter (2.33 Å) and one longer (2.38 Å) Na–O bond lengths. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent NaO4 tetrahedra and edges with four ZnO6 octahedra. There are two shorter (2.04 Å) and four longer (2.18 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with three equivalent NaO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.07–2.22 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.74 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.76 Å) Se–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Zn2+, and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Zn2+ and one H1+ atom. In the fourth O2- site, O2- is bonded to one Na1+, two equivalent Zn2+, and one Se4+ atom to form distorted corner-sharing ONaZn2Se tetrahedra. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Zn2+, and one Se4+ atom.},

  doi          = {10.17188/1291002},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1291002

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