Materials Data on Mn19Fe17O48 by Materials Project

doi:10.17188/1286196

Title: Materials Data on Mn19Fe17O48 by Materials Project

Dataset
Other Related Research

Abstract

Mn19Fe17O48 is Spinel-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are ten inequivalent Mn sites. In the first Mn site, Mn is bonded to four O atoms to form MnO4 tetrahedra that share corners with six MnO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are three shorter (2.06 Å) and one longer (2.11 Å) Mn–O bond lengths. In the second Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four MnO4 tetrahedra, edges with two MnO6 octahedra, and edges with four equivalent FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.03–2.18 Å. In the third Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with three equivalent MnO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, edges with two MnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.10–2.21 Å. In the fourth Mn site, Mn is bonded to four O atoms to form MnO4 tetrahedra that share corners with fourmore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-706492

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; Mn19Fe17O48; Fe-Mn-O

OSTI Identifier:: 1286196

DOI:: https://doi.org/10.17188/1286196

Citation Formats


                    The Materials Project. Materials Data on Mn19Fe17O48 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1286196.

Copy to clipboard


                    The Materials Project. Materials Data on Mn19Fe17O48 by Materials Project.  United States.  doi:https://doi.org/10.17188/1286196

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Mn19Fe17O48 by Materials Project".  United States.  doi:https://doi.org/10.17188/1286196.  https://www.osti.gov/servlets/purl/1286196. Pub date:Thu Apr 30 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1286196,

  title        = {Materials Data on Mn19Fe17O48 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mn19Fe17O48 is Spinel-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are ten inequivalent Mn sites. In the first Mn site, Mn is bonded to four O atoms to form MnO4 tetrahedra that share corners with six MnO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are three shorter (2.06 Å) and one longer (2.11 Å) Mn–O bond lengths. In the second Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four MnO4 tetrahedra, edges with two MnO6 octahedra, and edges with four equivalent FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.03–2.18 Å. In the third Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with three equivalent MnO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, edges with two MnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.10–2.21 Å. In the fourth Mn site, Mn is bonded to four O atoms to form MnO4 tetrahedra that share corners with four MnO6 octahedra and corners with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Mn–O bond distances ranging from 2.07–2.12 Å. In the fifth Mn site, Mn is bonded to four O atoms to form MnO4 tetrahedra that share corners with five MnO6 octahedra and corners with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Mn–O bond distances ranging from 2.06–2.11 Å. In the sixth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six MnO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.14 Å. In the seventh Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five MnO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.29 Å. In the eighth Mn site, Mn is bonded to four O atoms to form MnO4 tetrahedra that share corners with three MnO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are one shorter (2.06 Å) and three longer (2.09 Å) Mn–O bond lengths. In the ninth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six MnO4 tetrahedra and edges with six FeO6 octahedra. There are four shorter (2.00 Å) and two longer (2.22 Å) Mn–O bond lengths. In the tenth Mn site, Mn is bonded to four O atoms to form MnO4 tetrahedra that share corners with three MnO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are one shorter (2.07 Å) and three longer (2.10 Å) Mn–O bond lengths. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with six MnO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Fe–O bond distances ranging from 1.92–1.98 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four MnO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.11 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four equivalent FeO6 octahedra. There are four shorter (2.04 Å) and two longer (2.08 Å) Fe–O bond lengths. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.09 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five MnO4 tetrahedra, edges with three MnO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.12 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six MnO4 tetrahedra, edges with two MnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.08 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to two Mn and two Fe atoms. In the second O site, O is bonded to two Mn and two equivalent Fe atoms to form distorted corner-sharing OMn2Fe2 tetrahedra. In the third O site, O is bonded in a rectangular see-saw-like geometry to one Mn and three Fe atoms. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to two Mn and two Fe atoms. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Mn and two equivalent Fe atoms. In the sixth O site, O is bonded to two Mn and two equivalent Fe atoms to form distorted corner-sharing OMn2Fe2 trigonal pyramids. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to three Mn and one Fe atom. In the eighth O site, O is bonded to one Mn and three Fe atoms to form distorted corner-sharing OMnFe3 trigonal pyramids. In the ninth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Mn and two equivalent Fe atoms. In the tenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mn and one Fe atom. In the eleventh O site, O is bonded in a rectangular see-saw-like geometry to two Mn and two equivalent Fe atoms. In the twelfth O site, O is bonded to two Mn and two equivalent Fe atoms to form distorted OMn2Fe2 trigonal pyramids that share corners with four OMnFe3 tetrahedra and a cornercorner with one OMn2Fe2 trigonal pyramid. In the thirteenth O site, O is bonded to two Mn and two Fe atoms to form distorted OMn2Fe2 tetrahedra that share corners with seven OMn2Fe2 tetrahedra, corners with two equivalent OMnFe3 trigonal pyramids, an edgeedge with one OMn2Fe2 tetrahedra, and an edgeedge with one OMnFe3 trigonal pyramid. In the fourteenth O site, O is bonded to one Mn and three Fe atoms to form a mixture of distorted edge and corner-sharing OMnFe3 tetrahedra. In the fifteenth O site, O is bonded in a rectangular see-saw-like geometry to one Mn and three Fe atoms. In the sixteenth O site, O is bonded to two Mn and two Fe atoms to form distorted OMn2Fe2 tetrahedra that share corners with four OMn2Fe2 tetrahedra, corners with two OMn2Fe2 trigonal pyramids, and edges with two OMnFe3 tetrahedra. In the seventeenth O site, O is bonded in a rectangular see-saw-like geometry to two Mn and two equivalent Fe atoms. In the eighteenth O site, O is bonded to one Mn and three Fe atoms to form distorted OMnFe3 trigonal pyramids that share corners with seven OMn2Fe2 tetrahedra, corners with two equivalent OMnFe3 trigonal pyramids, and edges with two equivalent OMn2Fe2 tetrahedra.},

  doi          = {10.17188/1286196},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1286196

Save / Share:

Export Metadata

Save to My Library

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

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
Materials Data on UTeO5 by Materials Project

Dataset The Materials Project

UTeO5 crystallizes in the orthorhombic Pbcm space group. The structure is two-dimensional and consists of one UTeO5 sheet oriented in the (1, 0, 0) direction. U6+ is bonded to seven O2- atoms to form distorted edge-sharing UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.81–2.44 Å. Te4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are two shorter (1.93 Å) and two longer (2.07 Å) Te–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. Inmore »« less
Materials Data on MnIn2O4 by Materials Project

Dataset The Materials Project

MnIn2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent O2- atoms to form MnO4 tetrahedra that share corners with twelve equivalent InO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Mn–O bond lengths are 2.13 Å. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent MnO4 tetrahedra and edges with six equivalent InO6 octahedra. All In–O bond lengths are 2.22 Å. O2- is bonded to one Mn2+ and three equivalent In3+ atoms to form a mixture ofmore »« less

Similar Records