Materials Data on CrInCoS4 by Materials Project

doi:10.17188/1663032

Title: Materials Data on CrInCoS4 by Materials Project

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Abstract

CoInCrS4 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 CoS4 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. Co2+ is bonded to four S2- atoms to form CoS4 tetrahedra that share corners with six equivalent CrS6 octahedra and corners with six equivalent InS6 octahedra. The corner-sharing octahedra tilt angles range from 50–61°. There are two shorter (2.27 Å) and two longer (2.34 Å) Co–S bond lengths. In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with six equivalent CoS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four equivalent CrS6 octahedra. There are four shorter (2.60 Å) and two longer (2.62 Å) In–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Cr3+, one Co2+, and one In3+ atom. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to onemore »« less

Authors:: The Materials Project

Publication Date:: Mon Jul 20 00:00:00 EDT 2020

Other Number(s):: mp-1226298

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; CrInCoS4; Co-Cr-In-S

OSTI Identifier:: 1663032

DOI:: https://doi.org/10.17188/1663032

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                    The Materials Project. Materials Data on CrInCoS4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1663032.

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                    The Materials Project. Materials Data on CrInCoS4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1663032

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                    The Materials Project. 2020.  
"Materials Data on CrInCoS4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1663032.  https://www.osti.gov/servlets/purl/1663032. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1663032,

  title        = {Materials Data on CrInCoS4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CoInCrS4 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 CoS4 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. Co2+ is bonded to four S2- atoms to form CoS4 tetrahedra that share corners with six equivalent CrS6 octahedra and corners with six equivalent InS6 octahedra. The corner-sharing octahedra tilt angles range from 50–61°. There are two shorter (2.27 Å) and two longer (2.34 Å) Co–S bond lengths. In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with six equivalent CoS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four equivalent CrS6 octahedra. There are four shorter (2.60 Å) and two longer (2.62 Å) In–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Cr3+, one Co2+, and one In3+ atom. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cr3+, one Co2+, and two equivalent In3+ atoms.},

  doi          = {10.17188/1663032},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Jul 20 00:00:00 EDT 2020},

  month        = {Mon Jul 20 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1663032

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