Materials Data on Mn21O40 by Materials Project

doi:10.17188/1308344

Title: Materials Data on Mn21O40 by Materials Project

Abstract

Mn21O40 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are eleven inequivalent Mn+3.81+ sites. In the first Mn+3.81+ site, Mn+3.81+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is three shorter (1.95 Å) and three longer (1.96 Å) Mn–O bond length. In the second Mn+3.81+ site, Mn+3.81+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.96 Å. In the third Mn+3.81+ site, Mn+3.81+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is four shorter (1.95 Å) and two longer (1.96 Å) Mn–O bond length. In the fourth Mn+3.81+ site, Mn+3.81+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.18 Å. In the fifth Mn+3.81+ site, Mn+3.81+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is three shorter (1.95 Å) and three longer (1.96 Å) Mn–O bond length. In the sixth Mn+3.81+ site, Mn+3.81+ is bonded to six O2- atoms to form MnO6 octahedra that sharemore »« less

Publication Date:: 2020-04-30

Other Number(s):: mp-849596

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; Mn21O40; Mn-O

OSTI Identifier:: 1308344

DOI:: https://doi.org/10.17188/1308344

Citation Formats


                    The Materials Project. Materials Data on Mn21O40 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1308344.

Copy to clipboard


                    The Materials Project. Materials Data on Mn21O40 by Materials Project.  United States.  doi:https://doi.org/10.17188/1308344

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Mn21O40 by Materials Project".  United States.  doi:https://doi.org/10.17188/1308344.  https://www.osti.gov/servlets/purl/1308344. Pub date:Thu Apr 30 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1308344,

  title        = {Materials Data on Mn21O40 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mn21O40 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are eleven inequivalent Mn+3.81+ sites. In the first Mn+3.81+ site, Mn+3.81+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is three shorter (1.95 Å) and three longer (1.96 Å) Mn–O bond length. In the second Mn+3.81+ site, Mn+3.81+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.96 Å. In the third Mn+3.81+ site, Mn+3.81+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is four shorter (1.95 Å) and two longer (1.96 Å) Mn–O bond length. In the fourth Mn+3.81+ site, Mn+3.81+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.18 Å. In the fifth Mn+3.81+ site, Mn+3.81+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is three shorter (1.95 Å) and three longer (1.96 Å) Mn–O bond length. In the sixth Mn+3.81+ site, Mn+3.81+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.99 Å. In the seventh Mn+3.81+ site, Mn+3.81+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.97 Å. In the eighth Mn+3.81+ site, Mn+3.81+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the ninth Mn+3.81+ site, Mn+3.81+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is four shorter (1.95 Å) and two longer (1.96 Å) Mn–O bond length. In the tenth Mn+3.81+ site, Mn+3.81+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–1.97 Å. In the eleventh Mn+3.81+ site, Mn+3.81+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–64°. All Mn–O bond lengths are 2.02 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.81+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.81+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.81+ atoms. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms. In the fourteenth O2- site, O2- is bonded to four Mn+3.81+ atoms to form distorted corner-sharing OMn4 tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn+3.81+ atoms. In the twentieth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms.},

  doi          = {10.17188/1308344},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1308344

Save / Share:

Export Metadata

Save to My Library

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 »

Similar records in DOE Data Explorer and OSTI.GOV collections:

Materials Data on Mn21O40 (SG:82) by Materials Project

Dataset The Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Materials Data on Mn21O40 by Materials Project

Dataset The Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Materials Data on LiMg9B20 by Materials Project

Dataset The Materials Project

LiMg9B20 is hexagonal omega structure-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li is bonded to twelve B atoms to form LiB12 cuboctahedra that share edges with twelve MgB12 cuboctahedra and faces with eight MgB12 cuboctahedra. There are a spread of Li–B bond distances ranging from 2.48–2.50 Å. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve B atoms to form MgB12 cuboctahedra that share edges with twelve MgB12 cuboctahedra, faces with two equivalent LiB12 cuboctahedra, and faces with six MgB12 cuboctahedra. There are a spread ofmore »« less
Materials Data on Y(CoB)2 by Materials Project

Dataset The Materials Project

YCo2B2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y3+ is bonded in a body-centered cubic geometry to eight equivalent B3- atoms. All Y–B bond lengths are 2.89 Å. Co+1.50+ is bonded to four equivalent B3- atoms to form a mixture of distorted edge and corner-sharing CoB4 tetrahedra. All Co–B bond lengths are 2.00 Å. B3- is bonded in a 4-coordinate geometry to four equivalent Y3+ and four equivalent Co+1.50+ atoms.
Materials Data on Sr2H5Rh by Materials Project

Dataset The Materials Project

Sr2RhH5 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr is bonded in a distorted q6 geometry to ten H atoms. There are a spread of Sr–H bond distances ranging from 2.68–2.75 Å. Rh is bonded in a square pyramidal geometry to five H atoms. There is four shorter (1.69 Å) and one longer (1.80 Å) Rh–H bond length. There are two inequivalent H sites. In the first H site, H is bonded to four equivalent Sr and one Rh atom to form a mixture of corner, edge, and face-sharing HSr4Rh square pyramids. In the second Hmore »« less

Similar Records

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)