Materials Data on CrTe3 by Materials Project

doi:10.17188/1264866

Title: Materials Data on CrTe3 by Materials Project

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Abstract

CrTe3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one CrTe3 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Cr–Te bond distances ranging from 2.72–2.75 Å. In the second Cr6+ site, Cr6+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Cr–Te bond distances ranging from 2.73–2.76 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Cr6+ atoms. In the second Te2- site, Te2- is bonded in a distorted L-shaped geometry to two Cr6+ atoms. In the third Te2- site, Te2- is bonded in a distorted L-shaped geometry to two Cr6+ atoms. In the fourth Te2- site, Te2- is bonded in a 2-coordinate geometry to two Cr6+ atoms. In the fifth Te2- site, Te2- is bonded in a distorted single-bond geometry to onemore »« less

Publication Date:: 2020-08-03

Other Number(s):: mp-540922

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Cr-Te; CrTe3; crystal structure

OSTI Identifier:: 1264866

DOI:: https://doi.org/10.17188/1264866

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                    Materials Data on CrTe3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1264866.

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                    Materials Data on CrTe3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1264866

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                    2020.  
"Materials Data on CrTe3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1264866.  https://www.osti.gov/servlets/purl/1264866. Pub date:Mon Aug 03 00:00:00 EDT 2020

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@article{osti_1264866,

  title        = {Materials Data on CrTe3 by Materials Project},

  
  abstractNote = {CrTe3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one CrTe3 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Cr–Te bond distances ranging from 2.72–2.75 Å. In the second Cr6+ site, Cr6+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Cr–Te bond distances ranging from 2.73–2.76 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Cr6+ atoms. In the second Te2- site, Te2- is bonded in a distorted L-shaped geometry to two Cr6+ atoms. In the third Te2- site, Te2- is bonded in a distorted L-shaped geometry to two Cr6+ atoms. In the fourth Te2- site, Te2- is bonded in a 2-coordinate geometry to two Cr6+ atoms. In the fifth Te2- site, Te2- is bonded in a distorted single-bond geometry to one Cr6+ atom. In the sixth Te2- site, Te2- is bonded in a 2-coordinate geometry to two Cr6+ atoms.},

  doi          = {10.17188/1264866},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {8}

}

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DOI: https://doi.org/10.17188/1264866

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