Materials Data on NdTi3Fe(CuO4)3 by Materials Project

doi:10.17188/1207706

Title: Materials Data on NdTi3Fe(CuO4)3 by Materials Project

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Abstract

NdTi3Fe(CuO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share faces with two equivalent FeO6 octahedra and faces with six equivalent TiO6 octahedra. All Nd–O bond lengths are 2.61 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent TiO6 octahedra, and faces with two equivalent NdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Ti–O bond distances ranging from 1.96–2.00 Å. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with two equivalent NdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. All Fe–O bond lengths are 2.04 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.98 Å) and two longer (1.99 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, one Ti4+, one Fe3+, and one Cu2+ atom. In the second O2- site, O2- is bondedmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-39888

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; NdTi3Fe(CuO4)3; Cu-Fe-Nd-O-Ti

OSTI Identifier:: 1207706

DOI:: https://doi.org/10.17188/1207706

Citation Formats


                    The Materials Project. Materials Data on NdTi3Fe(CuO4)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1207706.

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                    The Materials Project. Materials Data on NdTi3Fe(CuO4)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1207706

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                    The Materials Project. 2020.  
"Materials Data on NdTi3Fe(CuO4)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1207706.  https://www.osti.gov/servlets/purl/1207706. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1207706,

  title        = {Materials Data on NdTi3Fe(CuO4)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NdTi3Fe(CuO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share faces with two equivalent FeO6 octahedra and faces with six equivalent TiO6 octahedra. All Nd–O bond lengths are 2.61 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent TiO6 octahedra, and faces with two equivalent NdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Ti–O bond distances ranging from 1.96–2.00 Å. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with two equivalent NdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. All Fe–O bond lengths are 2.04 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.98 Å) and two longer (1.99 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, one Ti4+, one Fe3+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, two equivalent Ti4+, and one Cu2+ atom.},

  doi          = {10.17188/1207706},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1207706

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