Materials Data on K2Mn(SO6)2 by Materials Project

doi:10.17188/1708042

Title: Materials Data on K2Mn(SO6)2 by Materials Project

Abstract

K2Mn(SO6)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.89–3.32 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.87–1.89 Å. In the second Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with two equivalent SO4 tetrahedra. There is four shorter (1.84 Å) and two longer (1.98 Å) Mn–O bond length. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There is three shorter (1.47 Å) and one longer (1.58 Å) S–O bond length. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There is threemore »« less

Authors:: Persson, Kristin

Contributors:

Researcher:

Project, Materials

Publication Date:: 2020-04-30

Other Number(s):: mp-1204866

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; K2Mn(SO6)2; K-Mn-O-S

OSTI Identifier:: 1708042

DOI:: 10.17188/1708042

Citation Formats


                    Persson, Kristin, and Project, Materials. Materials Data on K2Mn(SO6)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1708042.

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                    Persson, Kristin, & Project, Materials. Materials Data on K2Mn(SO6)2 by Materials Project.  United States.  doi:10.17188/1708042.

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                    Persson, Kristin, and Project, Materials. 2020.  
"Materials Data on K2Mn(SO6)2 by Materials Project".  United States.  doi:10.17188/1708042.  https://www.osti.gov/servlets/purl/1708042. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1708042,

  title        = {Materials Data on K2Mn(SO6)2 by Materials Project},

  author       = {Persson, Kristin and Project, Materials},

  abstractNote = {K2Mn(SO6)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.89–3.32 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.87–1.89 Å. In the second Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with two equivalent SO4 tetrahedra. There is four shorter (1.84 Å) and two longer (1.98 Å) Mn–O bond length. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There is three shorter (1.47 Å) and one longer (1.58 Å) S–O bond length. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There is three shorter (1.47 Å) and one longer (1.56 Å) S–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two equivalent K, one Mn, and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent K and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to one K and one Mn atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one Mn atom. In the fifth O site, O is bonded in a single-bond geometry to two equivalent K and one Mn atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one K and one S atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one K and one S atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to two equivalent K, one Mn, and one S atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two equivalent K and one S atom.},

  doi          = {10.17188/1708042},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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The Materials Project

Persson, Kristin

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)