Materials Data on MnBiS2Cl by Materials Project

doi:10.17188/1270173

Title: Materials Data on MnBiS2Cl by Materials Project

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Abstract

MnBiS2Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mn2+ is bonded to four S2- and two equivalent Cl1- atoms to form a mixture of edge and corner-sharing MnS4Cl2 octahedra. The corner-sharing octahedral tilt angles are 41°. There are two shorter (2.54 Å) and two longer (2.66 Å) Mn–S bond lengths. Both Mn–Cl bond lengths are 2.57 Å. Bi3+ is bonded in a 7-coordinate geometry to five S2- and two equivalent Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–3.03 Å. Both Bi–Cl bond lengths are 3.46 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mn2+ and two equivalent Bi3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Mn2+ and three equivalent Bi3+ atoms. Cl1- is bonded in a distorted water-like geometry to two equivalent Mn2+ and two equivalent Bi3+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-14

Other Number(s):: mp-558130

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; MnBiS2Cl; Bi-Cl-Mn-S

OSTI Identifier:: 1270173

DOI:: https://doi.org/10.17188/1270173

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                    The Materials Project. Materials Data on MnBiS2Cl by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1270173.

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                    The Materials Project. Materials Data on MnBiS2Cl by Materials Project.  United States.  doi:https://doi.org/10.17188/1270173

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                    The Materials Project. 2020.  
"Materials Data on MnBiS2Cl by Materials Project".  United States.  doi:https://doi.org/10.17188/1270173.  https://www.osti.gov/servlets/purl/1270173. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1270173,

  title        = {Materials Data on MnBiS2Cl by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MnBiS2Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mn2+ is bonded to four S2- and two equivalent Cl1- atoms to form a mixture of edge and corner-sharing MnS4Cl2 octahedra. The corner-sharing octahedral tilt angles are 41°. There are two shorter (2.54 Å) and two longer (2.66 Å) Mn–S bond lengths. Both Mn–Cl bond lengths are 2.57 Å. Bi3+ is bonded in a 7-coordinate geometry to five S2- and two equivalent Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–3.03 Å. Both Bi–Cl bond lengths are 3.46 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mn2+ and two equivalent Bi3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Mn2+ and three equivalent Bi3+ atoms. Cl1- is bonded in a distorted water-like geometry to two equivalent Mn2+ and two equivalent Bi3+ atoms.},

  doi          = {10.17188/1270173},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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