Materials Data on Cr3TeO8 by Materials Project

doi:10.17188/1299571

Title: Materials Data on Cr3TeO8 by Materials Project

Abstract

Cr3TeO8 is beta Vanadium nitride-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TeO6 octahedra, an edgeedge with one TeO6 octahedra, and edges with four equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cr–O bond distances ranging from 1.92–2.07 Å. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent CrO6 octahedra and edges with three equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is three shorter (1.93 Å) and three longer (2.01 Å) Te–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cr4+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Cr4+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Cr4+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Cr4+ atoms.

Publication Date:: 2020-06-05

Other Number(s):: mp-770187

DOE Contract Number:: AC02-05CH11231; EDCBEE

Product Type:: Dataset

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)

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Cr3TeO8; Cr-O-Te

OSTI Identifier:: 1299571

DOI:: 10.17188/1299571

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                    The Materials Project. Materials Data on Cr3TeO8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1299571.

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                    The Materials Project. Materials Data on Cr3TeO8 by Materials Project.  United States.  doi:10.17188/1299571.

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                    The Materials Project. 2020.  
"Materials Data on Cr3TeO8 by Materials Project".  United States.  doi:10.17188/1299571.  https://www.osti.gov/servlets/purl/1299571. Pub date:Fri Jun 05 00:00:00 EDT 2020

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@article{osti_1299571,

  title        = {Materials Data on Cr3TeO8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cr3TeO8 is beta Vanadium nitride-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TeO6 octahedra, an edgeedge with one TeO6 octahedra, and edges with four equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cr–O bond distances ranging from 1.92–2.07 Å. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent CrO6 octahedra and edges with three equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is three shorter (1.93 Å) and three longer (2.01 Å) Te–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cr4+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Cr4+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Cr4+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Cr4+ atoms.},

  doi          = {10.17188/1299571},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {6}

}

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Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)