Materials Data on SmEr(TiFe11)2 by Materials Project

doi:10.17188/1696250

Title: Materials Data on SmEr(TiFe11)2 by Materials Project

Dataset
Other Related Research

Abstract

ErSm(TiFe11)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to one Ti and nineteen Fe atoms. The Er–Ti bond length is 3.17 Å. There are a spread of Er–Fe bond distances ranging from 2.95–3.26 Å. Sm is bonded in a 11-coordinate geometry to one Ti and nineteen Fe atoms. The Sm–Ti bond length is 3.18 Å. There are a spread of Sm–Fe bond distances ranging from 2.98–3.27 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 1-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.36–2.88 Å. In the second Ti site, Ti is bonded in a 1-coordinate geometry to one Er and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.37–2.88 Å. There are eighteen inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Er, one Ti, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.71 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to twomore »« less

Authors:: The Materials Project

Publication Date:: 2020-06-04

Other Number(s):: mp-1219391

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; SmEr(TiFe11)2; Er-Fe-Sm-Ti

OSTI Identifier:: 1696250

DOI:: https://doi.org/10.17188/1696250

Citation Formats


                    The Materials Project. Materials Data on SmEr(TiFe11)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1696250.

Copy to clipboard


                    The Materials Project. Materials Data on SmEr(TiFe11)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1696250

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on SmEr(TiFe11)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1696250.  https://www.osti.gov/servlets/purl/1696250. Pub date:Thu Jun 04 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1696250,

  title        = {Materials Data on SmEr(TiFe11)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ErSm(TiFe11)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to one Ti and nineteen Fe atoms. The Er–Ti bond length is 3.17 Å. There are a spread of Er–Fe bond distances ranging from 2.95–3.26 Å. Sm is bonded in a 11-coordinate geometry to one Ti and nineteen Fe atoms. The Sm–Ti bond length is 3.18 Å. There are a spread of Sm–Fe bond distances ranging from 2.98–3.27 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 1-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.36–2.88 Å. In the second Ti site, Ti is bonded in a 1-coordinate geometry to one Er and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.37–2.88 Å. There are eighteen inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Er, one Ti, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.71 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sm, one Ti, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.75 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sm, one Ti, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.77 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Er, one Ti, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.69 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sm, two equivalent Ti, and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.62 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Er, two equivalent Ti, and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.65 Å. In the seventh Fe site, Fe is bonded to two equivalent Er and ten Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeEr2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.61 Å. In the eighth Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeSm2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.60 Å. In the ninth Fe site, Fe is bonded to one Er, one Sm, one Ti, and nine Fe atoms to form distorted FeSmErTiFe9 cuboctahedra that share corners with twelve FeEr2Fe10 cuboctahedra, edges with five FeSm2Fe10 cuboctahedra, and faces with eight FeEr2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.34–2.59 Å. In the tenth Fe site, Fe is bonded to one Er, one Sm, one Ti, and nine Fe atoms to form distorted FeSmErTiFe9 cuboctahedra that share corners with twelve FeEr2Fe10 cuboctahedra, edges with five FeEr2Fe10 cuboctahedra, and faces with eight FeSm2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.35–2.61 Å. In the eleventh Fe site, Fe is bonded to two equivalent Sm, one Ti, and nine Fe atoms to form distorted FeSm2TiFe9 cuboctahedra that share corners with twelve FeEr2Fe10 cuboctahedra, edges with five FeSm2Fe10 cuboctahedra, and faces with eight FeSm2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.35–2.60 Å. In the twelfth Fe site, Fe is bonded to two equivalent Er, one Ti, and nine Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeEr2TiFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.35–2.59 Å. In the thirteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Sm, two equivalent Ti, and eleven Fe atoms. There are one shorter (2.43 Å) and two longer (2.92 Å) Fe–Fe bond lengths. In the fourteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Er, two equivalent Ti, and eleven Fe atoms. There are one shorter (2.44 Å) and two longer (2.94 Å) Fe–Fe bond lengths. In the fifteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Er, two equivalent Ti, and eleven Fe atoms. Both Fe–Fe bond lengths are 2.93 Å. In the sixteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Sm, two equivalent Ti, and eleven Fe atoms. Both Fe–Fe bond lengths are 2.92 Å. In the seventeenth Fe site, Fe is bonded in a 1-coordinate geometry to one Er, one Ti, and twelve Fe atoms. In the eighteenth Fe site, Fe is bonded in a 1-coordinate geometry to one Sm, one Ti, and twelve Fe atoms.},

  doi          = {10.17188/1696250},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {6}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1696250

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on SrCo2(PO4)2 (SG:2) 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 Na2Co(Si2O5)2 (SG:2) 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 SrNi2(PO4)2 (SG:2) 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 FeH44C12(N5O8)2 (SG:2) 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 Li2Mn3(P2O7)2 (SG:2) 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

Similar Records