Materials Data on Cu2H2Se2O7 by Materials Project

doi:10.17188/1287734

Title: Materials Data on Cu2H2Se2O7 by Materials Project

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Abstract

Cu2H2Se2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one CuO5 trigonal bipyramid, an edgeedge with one CuO6 octahedra, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 2.00–2.42 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing CuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 77°. There are a spread of Cu–O bond distances ranging from 1.95–2.65 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the second H1+ site, 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 Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shortermore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-734045

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; Cu2H2Se2O7; Cu-H-O-Se

OSTI Identifier:: 1287734

DOI:: https://doi.org/10.17188/1287734

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                    The Materials Project. Materials Data on Cu2H2Se2O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1287734.

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                    The Materials Project. Materials Data on Cu2H2Se2O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1287734

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                    The Materials Project. 2020.  
"Materials Data on Cu2H2Se2O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1287734.  https://www.osti.gov/servlets/purl/1287734. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1287734,

  title        = {Materials Data on Cu2H2Se2O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cu2H2Se2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one CuO5 trigonal bipyramid, an edgeedge with one CuO6 octahedra, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 2.00–2.42 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing CuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 77°. There are a spread of Cu–O bond distances ranging from 1.95–2.65 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the second H1+ site, 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 Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.75 Å) and one longer (1.77 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.76 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cu2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one H1+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu2+ and one Se4+ atom.},

  doi          = {10.17188/1287734},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1287734

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