Materials Data on Cu3AsO7 by Materials Project

doi:10.17188/1738577

Title: Materials Data on Cu3AsO7 by Materials Project

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Abstract

Cu3AsO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with three equivalent AsO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.88–2.23 Å. In the second Cu3+ site, Cu3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.81–2.51 Å. In the third Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with three equivalent AsO4 tetrahedra and edges with two equivalent CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.82–2.43 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent CuO6 octahedra and corners with three equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 35–53°. There are a spread of As–O bond distances ranging from 1.68–1.79 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bentmore »« less

Authors:: The Materials Project

Publication Date:: Sun Apr 26 00:00:00 EDT 2020

Other Number(s):: mp-1102432

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; Cu3AsO7; As-Cu-O

OSTI Identifier:: 1738577

DOI:: https://doi.org/10.17188/1738577

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                    The Materials Project. Materials Data on Cu3AsO7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1738577.

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                    The Materials Project. Materials Data on Cu3AsO7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1738577

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                    The Materials Project. 2020.  
"Materials Data on Cu3AsO7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1738577.  https://www.osti.gov/servlets/purl/1738577. Pub date:Sun Apr 26 00:00:00 EDT 2020

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@article{osti_1738577,

  title        = {Materials Data on Cu3AsO7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cu3AsO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with three equivalent AsO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.88–2.23 Å. In the second Cu3+ site, Cu3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.81–2.51 Å. In the third Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with three equivalent AsO4 tetrahedra and edges with two equivalent CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.82–2.43 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent CuO6 octahedra and corners with three equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 35–53°. There are a spread of As–O bond distances ranging from 1.68–1.79 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cu3+ and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Cu3+ and one As5+ atom. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu3+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu3+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to two Cu3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Cu3+ and one As5+ atom.},

  doi          = {10.17188/1738577},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun Apr 26 00:00:00 EDT 2020},

  month        = {Sun Apr 26 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1738577

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