Materials Data on CrCdInS4 by Materials Project

doi:10.17188/1652346

Title: Materials Data on CrCdInS4 by Materials Project

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Abstract

CrCdInS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six equivalent CdS4 tetrahedra, edges with two equivalent CrS6 octahedra, and edges with four equivalent InS6 octahedra. There are two shorter (2.44 Å) and four longer (2.46 Å) Cr–S bond lengths. Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with six equivalent CrS6 octahedra and corners with six equivalent InS6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are two shorter (2.54 Å) and two longer (2.58 Å) Cd–S bond lengths. In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with six equivalent CdS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four equivalent CrS6 octahedra. There are four shorter (2.61 Å) and two longer (2.66 Å) In–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cr3+, one Cd2+, and two equivalent In3+ atoms. In the second S2- site, S2- is bonded to two equivalent Cr3+, one Cd2+,more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1226286

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; CrCdInS4; Cd-Cr-In-S

OSTI Identifier:: 1652346

DOI:: https://doi.org/10.17188/1652346

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                    The Materials Project. Materials Data on CrCdInS4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1652346.

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                    The Materials Project. Materials Data on CrCdInS4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1652346

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                    The Materials Project. 2020.  
"Materials Data on CrCdInS4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1652346.  https://www.osti.gov/servlets/purl/1652346. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1652346,

  title        = {Materials Data on CrCdInS4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CrCdInS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six equivalent CdS4 tetrahedra, edges with two equivalent CrS6 octahedra, and edges with four equivalent InS6 octahedra. There are two shorter (2.44 Å) and four longer (2.46 Å) Cr–S bond lengths. Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with six equivalent CrS6 octahedra and corners with six equivalent InS6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are two shorter (2.54 Å) and two longer (2.58 Å) Cd–S bond lengths. In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with six equivalent CdS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four equivalent CrS6 octahedra. There are four shorter (2.61 Å) and two longer (2.66 Å) In–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cr3+, one Cd2+, and two equivalent In3+ atoms. In the second S2- site, S2- is bonded to two equivalent Cr3+, one Cd2+, and one In3+ atom to form a mixture of distorted edge and corner-sharing SCr2CdIn trigonal pyramids.},

  doi          = {10.17188/1652346},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1652346

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