Materials Data on Cd2InCuSe4 by Materials Project

doi:10.17188/1749610

Title: Materials Data on Cd2InCuSe4 by Materials Project

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Abstract

CuCd2InSe4 is Stannite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra, corners with four equivalent InSe4 tetrahedra, and corners with six CdSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.46–2.50 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with three equivalent CuSe4 tetrahedra, corners with three equivalent InSe4 tetrahedra, and corners with six CdSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.63–2.73 Å. In the second Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with three equivalent CuSe4 tetrahedra, corners with three equivalent InSe4 tetrahedra, and corners with six CdSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.63–2.69 Å. In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and corners with six CdSe4 tetrahedra. There are a spread of In–Se bond distancesmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1227031

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; Cd2InCuSe4; Cd-Cu-In-Se

OSTI Identifier:: 1749610

DOI:: https://doi.org/10.17188/1749610

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                    The Materials Project. Materials Data on Cd2InCuSe4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1749610.

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                    The Materials Project. Materials Data on Cd2InCuSe4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1749610

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                    The Materials Project. 2020.  
"Materials Data on Cd2InCuSe4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1749610.  https://www.osti.gov/servlets/purl/1749610. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1749610,

  title        = {Materials Data on Cd2InCuSe4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CuCd2InSe4 is Stannite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra, corners with four equivalent InSe4 tetrahedra, and corners with six CdSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.46–2.50 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with three equivalent CuSe4 tetrahedra, corners with three equivalent InSe4 tetrahedra, and corners with six CdSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.63–2.73 Å. In the second Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with three equivalent CuSe4 tetrahedra, corners with three equivalent InSe4 tetrahedra, and corners with six CdSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.63–2.69 Å. In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and corners with six CdSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.64–2.70 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Cu1+ and three Cd2+ atoms to form corner-sharing SeCd3Cu tetrahedra. In the second Se2- site, Se2- is bonded to three Cd2+ and one In3+ atom to form corner-sharing SeCd3In tetrahedra. In the third Se2- site, Se2- is bonded to two equivalent Cu1+, one Cd2+, and one In3+ atom to form corner-sharing SeCdInCu2 tetrahedra. In the fourth Se2- site, Se2- is bonded to one Cu1+, one Cd2+, and two equivalent In3+ atoms to form corner-sharing SeCdIn2Cu tetrahedra.},

  doi          = {10.17188/1749610},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1749610

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