Materials Data on CuSeO3 by Materials Project

doi:10.17188/1267901

Title: Materials Data on CuSeO3 by Materials Project

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Abstract

CuSeO3 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 in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.56 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.52 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 are a spread of Se–O bond distances ranging from 1.71–1.79 Å. 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 1.73–1.78 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to twomore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-554440

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; CuSeO3; Cu-O-Se

OSTI Identifier:: 1267901

DOI:: https://doi.org/10.17188/1267901

Citation Formats


                    The Materials Project. Materials Data on CuSeO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1267901.

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                    The Materials Project. Materials Data on CuSeO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1267901

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                    The Materials Project. 2020.  
"Materials Data on CuSeO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1267901.  https://www.osti.gov/servlets/purl/1267901. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1267901,

  title        = {Materials Data on CuSeO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CuSeO3 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 in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.56 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.52 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 are a spread of Se–O bond distances ranging from 1.71–1.79 Å. 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 1.73–1.78 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ 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 3-coordinate geometry to two Cu2+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Se4+ atom.},

  doi          = {10.17188/1267901},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1267901

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