Materials Data on CaTi2FeO6 by Materials Project

doi:10.17188/1680470

Title: Materials Data on CaTi2FeO6 by Materials Project

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Abstract

CaFeTi2O6 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Ca2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.75 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–37°. There are a spread of Ti–O bond distances ranging from 1.96–2.00 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four equivalent O2- atoms to form distorted FeO4 tetrahedra that share corners with eight equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 73°. All Fe–O bond lengths are 2.08 Å. In the second Fe2+ site, Fe2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Fe–O bond lengths are 2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+, two equivalent Ti4+, and one Fe2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalentmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-04

Other Number(s):: mp-1200872

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; CaTi2FeO6; Ca-Fe-O-Ti

OSTI Identifier:: 1680470

DOI:: https://doi.org/10.17188/1680470

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                    The Materials Project. Materials Data on CaTi2FeO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1680470.

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                    The Materials Project. Materials Data on CaTi2FeO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1680470

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                    The Materials Project. 2020.  
"Materials Data on CaTi2FeO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1680470.  https://www.osti.gov/servlets/purl/1680470. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1680470,

  title        = {Materials Data on CaTi2FeO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaFeTi2O6 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Ca2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.75 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–37°. There are a spread of Ti–O bond distances ranging from 1.96–2.00 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four equivalent O2- atoms to form distorted FeO4 tetrahedra that share corners with eight equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 73°. All Fe–O bond lengths are 2.08 Å. In the second Fe2+ site, Fe2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Fe–O bond lengths are 2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+, two equivalent Ti4+, and one Fe2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Ti4+, and one Fe2+ atom.},

  doi          = {10.17188/1680470},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1680470

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