Materials Data on MnBiS2Cl by Materials Project

doi:10.17188/1270173

Title: Materials Data on MnBiS2Cl by Materials Project

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.

Publication Date:: 2020-07-14

Other Number(s):: mp-558130

DOE Contract Number:: AC02-05CH11231; EDCBEE

Product Type:: Dataset

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)

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; MnBiS2Cl; Bi-Cl-Mn-S

OSTI Identifier:: 1270173

DOI:: 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:10.17188/1270173.

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                    The Materials Project. 2020.  
"Materials Data on MnBiS2Cl by Materials Project".  United States.  doi: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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The Materials Project

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)