Materials Data on MnCrSeS by Materials Project

doi:10.17188/1722120

Title: Materials Data on MnCrSeS by Materials Project

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Abstract

CrMnSeS is Caswellsilverite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cr2+ is bonded to three equivalent Se2- and three equivalent S2- atoms to form CrSe3S3 octahedra that share corners with six equivalent MnSe3S3 octahedra, edges with six equivalent CrSe3S3 octahedra, and edges with six equivalent MnSe3S3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. All Cr–Se bond lengths are 2.65 Å. All Cr–S bond lengths are 2.50 Å. Mn2+ is bonded to three equivalent Se2- and three equivalent S2- atoms to form MnSe3S3 octahedra that share corners with six equivalent CrSe3S3 octahedra, edges with six equivalent CrSe3S3 octahedra, and edges with six equivalent MnSe3S3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. All Mn–Se bond lengths are 2.76 Å. All Mn–S bond lengths are 2.50 Å. Se2- is bonded to three equivalent Cr2+ and three equivalent Mn2+ atoms to form SeMn3Cr3 octahedra that share corners with six equivalent SMn3Cr3 octahedra, edges with six equivalent SeMn3Cr3 octahedra, and edges with six equivalent SMn3Cr3 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. S2- is bonded to three equivalent Cr2+ and three equivalent Mn2+ atoms to form SMn3Cr3 octahedra that share corners with sixmore »« less

Authors:: The Materials Project

Publication Date:: 2020-06-05

Other Number(s):: mp-1221717

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; MnCrSeS; Cr-Mn-S-Se

OSTI Identifier:: 1722120

DOI:: https://doi.org/10.17188/1722120

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                    The Materials Project. Materials Data on MnCrSeS by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1722120.

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                    The Materials Project. Materials Data on MnCrSeS by Materials Project.  United States.  doi:https://doi.org/10.17188/1722120

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                    The Materials Project. 2020.  
"Materials Data on MnCrSeS by Materials Project".  United States.  doi:https://doi.org/10.17188/1722120.  https://www.osti.gov/servlets/purl/1722120. Pub date:Fri Jun 05 00:00:00 EDT 2020

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@article{osti_1722120,

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

  author       = {The Materials Project},

  abstractNote = {CrMnSeS is Caswellsilverite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cr2+ is bonded to three equivalent Se2- and three equivalent S2- atoms to form CrSe3S3 octahedra that share corners with six equivalent MnSe3S3 octahedra, edges with six equivalent CrSe3S3 octahedra, and edges with six equivalent MnSe3S3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. All Cr–Se bond lengths are 2.65 Å. All Cr–S bond lengths are 2.50 Å. Mn2+ is bonded to three equivalent Se2- and three equivalent S2- atoms to form MnSe3S3 octahedra that share corners with six equivalent CrSe3S3 octahedra, edges with six equivalent CrSe3S3 octahedra, and edges with six equivalent MnSe3S3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. All Mn–Se bond lengths are 2.76 Å. All Mn–S bond lengths are 2.50 Å. Se2- is bonded to three equivalent Cr2+ and three equivalent Mn2+ atoms to form SeMn3Cr3 octahedra that share corners with six equivalent SMn3Cr3 octahedra, edges with six equivalent SeMn3Cr3 octahedra, and edges with six equivalent SMn3Cr3 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. S2- is bonded to three equivalent Cr2+ and three equivalent Mn2+ atoms to form SMn3Cr3 octahedra that share corners with six equivalent SeMn3Cr3 octahedra, edges with six equivalent SeMn3Cr3 octahedra, and edges with six equivalent SMn3Cr3 octahedra. The corner-sharing octahedra tilt angles range from 5–8°.},

  doi          = {10.17188/1722120},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {6}

}

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DOI: https://doi.org/10.17188/1722120

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