Materials Data on Cr(FeSe2)2 by Materials Project

doi:10.17188/1272597

Title: Materials Data on Cr(FeSe2)2 by Materials Project

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Abstract

Cr(FeSe2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with twelve equivalent FeSe6 octahedra, edges with two equivalent CrSe6 octahedra, and faces with two equivalent FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are two shorter (2.53 Å) and four longer (2.56 Å) Cr–Se bond lengths. Fe+2.50+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with six equivalent CrSe6 octahedra, edges with six equivalent FeSe6 octahedra, and a faceface with one CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Fe–Se bond distances ranging from 2.40–2.67 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cr3+ and three equivalent Fe+2.50+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cr3+ and three equivalent Fe+2.50+ atoms.

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-568349

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; Cr(FeSe2)2; Cr-Fe-Se

OSTI Identifier:: 1272597

DOI:: https://doi.org/10.17188/1272597

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                    The Materials Project. Materials Data on Cr(FeSe2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1272597.

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                    The Materials Project. Materials Data on Cr(FeSe2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1272597

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                    The Materials Project. 2020.  
"Materials Data on Cr(FeSe2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1272597.  https://www.osti.gov/servlets/purl/1272597. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1272597,

  title        = {Materials Data on Cr(FeSe2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cr(FeSe2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with twelve equivalent FeSe6 octahedra, edges with two equivalent CrSe6 octahedra, and faces with two equivalent FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are two shorter (2.53 Å) and four longer (2.56 Å) Cr–Se bond lengths. Fe+2.50+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with six equivalent CrSe6 octahedra, edges with six equivalent FeSe6 octahedra, and a faceface with one CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Fe–Se bond distances ranging from 2.40–2.67 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cr3+ and three equivalent Fe+2.50+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cr3+ and three equivalent Fe+2.50+ atoms.},

  doi          = {10.17188/1272597},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1272597

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