Materials Data on Mn(SbSe2)2 by Materials Project

doi:10.17188/1712221

Title: Materials Data on Mn(SbSe2)2 by Materials Project

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Abstract

Mn(SbSe2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with four equivalent SbSe6 octahedra, edges with two equivalent MnSe6 octahedra, and edges with six equivalent SbSe6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two shorter (2.68 Å) and four longer (2.74 Å) Mn–Se bond lengths. In the second Mn2+ site, Mn2+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with two equivalent SbSe6 octahedra, corners with four equivalent SbSe5 square pyramids, edges with two equivalent MnSe6 octahedra, and edges with six equivalent SbSe5 square pyramids. The corner-sharing octahedral tilt angles are 50°. There are two shorter (2.62 Å) and four longer (2.77 Å) Mn–Se bond lengths. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five Se2- atoms to form SbSe5 square pyramids that share corners with two equivalent MnSe6 octahedra, corners with two equivalent SbSe6 octahedra, edges with three equivalent MnSe6 octahedra, and edges with four equivalent SbSe5 square pyramids. The corner-sharing octahedra tilt angles range frommore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-09

Other Number(s):: mp-1210700

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; Mn(SbSe2)2; Mn-Sb-Se

OSTI Identifier:: 1712221

DOI:: https://doi.org/10.17188/1712221

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                    The Materials Project. Materials Data on Mn(SbSe2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1712221.

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                    The Materials Project. Materials Data on Mn(SbSe2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1712221

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                    The Materials Project. 2020.  
"Materials Data on Mn(SbSe2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1712221.  https://www.osti.gov/servlets/purl/1712221. Pub date:Sat May 09 00:00:00 EDT 2020

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@article{osti_1712221,

  title        = {Materials Data on Mn(SbSe2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mn(SbSe2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with four equivalent SbSe6 octahedra, edges with two equivalent MnSe6 octahedra, and edges with six equivalent SbSe6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two shorter (2.68 Å) and four longer (2.74 Å) Mn–Se bond lengths. In the second Mn2+ site, Mn2+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with two equivalent SbSe6 octahedra, corners with four equivalent SbSe5 square pyramids, edges with two equivalent MnSe6 octahedra, and edges with six equivalent SbSe5 square pyramids. The corner-sharing octahedral tilt angles are 50°. There are two shorter (2.62 Å) and four longer (2.77 Å) Mn–Se bond lengths. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five Se2- atoms to form SbSe5 square pyramids that share corners with two equivalent MnSe6 octahedra, corners with two equivalent SbSe6 octahedra, edges with three equivalent MnSe6 octahedra, and edges with four equivalent SbSe5 square pyramids. The corner-sharing octahedra tilt angles range from 11–60°. There are a spread of Sb–Se bond distances ranging from 2.63–3.14 Å. In the second Sb3+ site, Sb3+ is bonded to six Se2- atoms to form SbSe6 octahedra that share corners with three MnSe6 octahedra, corners with two equivalent SbSe5 square pyramids, edges with three equivalent MnSe6 octahedra, and edges with four equivalent SbSe6 octahedra. The corner-sharing octahedra tilt angles range from 8–50°. There are a spread of Sb–Se bond distances ranging from 2.68–3.33 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Mn2+ and three Sb3+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Mn2+ and three equivalent Sb3+ atoms to form a mixture of distorted edge and corner-sharing SeMn2Sb3 square pyramids. In the third Se2- site, Se2- is bonded to two equivalent Mn2+ and three equivalent Sb3+ atoms to form a mixture of distorted edge and corner-sharing SeMn2Sb3 square pyramids. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Mn2+ and two equivalent Sb3+ atoms.},

  doi          = {10.17188/1712221},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1712221

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