Materials Data on CsPrCdTe3 by Materials Project

doi:10.17188/1188858

Title: Materials Data on CsPrCdTe3 by Materials Project

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Abstract

CsPrCdTe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.96–4.33 Å. Pr3+ is bonded to six Te2- atoms to form PrTe6 octahedra that share corners with two equivalent PrTe6 octahedra, edges with two equivalent PrTe6 octahedra, and edges with four equivalent CdTe4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are four shorter (3.23 Å) and two longer (3.26 Å) Pr–Te bond lengths. Cd2+ is bonded to four Te2- atoms to form CdTe4 tetrahedra that share corners with two equivalent CdTe4 tetrahedra and edges with four equivalent PrTe6 octahedra. There are two shorter (2.83 Å) and two longer (2.92 Å) Cd–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two equivalent Pr3+, and one Cd2+ atom. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Pr3+, and two equivalent Cd2+ atoms.

Authors:: The Materials Project

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

Other Number(s):: mp-12494

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; CsPrCdTe3; Cd-Cs-Pr-Te

OSTI Identifier:: 1188858

DOI:: https://doi.org/10.17188/1188858

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                    The Materials Project. Materials Data on CsPrCdTe3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1188858.

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                    The Materials Project. Materials Data on CsPrCdTe3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1188858

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                    The Materials Project. 2020.  
"Materials Data on CsPrCdTe3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1188858.  https://www.osti.gov/servlets/purl/1188858. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1188858,

  title        = {Materials Data on CsPrCdTe3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsPrCdTe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.96–4.33 Å. Pr3+ is bonded to six Te2- atoms to form PrTe6 octahedra that share corners with two equivalent PrTe6 octahedra, edges with two equivalent PrTe6 octahedra, and edges with four equivalent CdTe4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are four shorter (3.23 Å) and two longer (3.26 Å) Pr–Te bond lengths. Cd2+ is bonded to four Te2- atoms to form CdTe4 tetrahedra that share corners with two equivalent CdTe4 tetrahedra and edges with four equivalent PrTe6 octahedra. There are two shorter (2.83 Å) and two longer (2.92 Å) Cd–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two equivalent Pr3+, and one Cd2+ atom. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Pr3+, and two equivalent Cd2+ atoms.},

  doi          = {10.17188/1188858},

  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/10.17188/1188858

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