Materials Data on Cu3TeO8 by Materials Project

doi:10.17188/1696148

Title: Materials Data on Cu3TeO8 by Materials Project

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Abstract

Cu3TeO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cu sites. In the first Cu site, Cu is bonded to five O atoms to form CuO5 trigonal bipyramids that share corners with two equivalent TeO6 octahedra, corners with three equivalent CuO6 octahedra, and an edgeedge with one CuO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–66°. There are a spread of Cu–O bond distances ranging from 1.74–2.02 Å. In the second Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with three equivalent CuO5 trigonal bipyramids, an edgeedge with one CuO6 octahedra, and edges with three equivalent TeO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.88–2.47 Å. In the third Cu site, Cu is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.50 Å. Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent CuO5 trigonal bipyramids and edges with three equivalent CuO6 octahedra. There are a spread of Te–O bond distances ranging from 1.93–2.04 Å. There are eight inequivalent Omore »« less

Authors:: The Materials Project

Publication Date:: 2020-06-05

Other Number(s):: mp-1199337

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; Cu3TeO8; Cu-O-Te

OSTI Identifier:: 1696148

DOI:: https://doi.org/10.17188/1696148

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                    The Materials Project. Materials Data on Cu3TeO8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1696148.

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                    The Materials Project. Materials Data on Cu3TeO8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1696148

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                    The Materials Project. 2020.  
"Materials Data on Cu3TeO8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1696148.  https://www.osti.gov/servlets/purl/1696148. Pub date:Fri Jun 05 00:00:00 EDT 2020

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@article{osti_1696148,

  title        = {Materials Data on Cu3TeO8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cu3TeO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cu sites. In the first Cu site, Cu is bonded to five O atoms to form CuO5 trigonal bipyramids that share corners with two equivalent TeO6 octahedra, corners with three equivalent CuO6 octahedra, and an edgeedge with one CuO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–66°. There are a spread of Cu–O bond distances ranging from 1.74–2.02 Å. In the second Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with three equivalent CuO5 trigonal bipyramids, an edgeedge with one CuO6 octahedra, and edges with three equivalent TeO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.88–2.47 Å. In the third Cu site, Cu is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.50 Å. Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent CuO5 trigonal bipyramids and edges with three equivalent CuO6 octahedra. There are a spread of Te–O bond distances ranging from 1.93–2.04 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Cu and one Te atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to three Cu and one Te atom. In the third O site, O is bonded in a water-like geometry to two equivalent Cu atoms. In the fourth O site, O is bonded in a single-bond geometry to one Cu atom. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to two Cu and one Te atom. In the sixth O site, O is bonded in a 2-coordinate geometry to two Cu and one Te atom. In the seventh O site, O is bonded in a trigonal non-coplanar geometry to two Cu and one Te atom. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Cu and one Te atom.},

  doi          = {10.17188/1696148},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {6}

}

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DOI: https://doi.org/10.17188/1696148

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