Materials Data on Ti7(Fe3O8)3 by Materials Project

doi:10.17188/1651747

Title: Materials Data on Ti7(Fe3O8)3 by Materials Project

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Abstract

Ti7(Fe3O8)3 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–62°. There are a spread of Ti–O bond distances ranging from 1.86–2.16 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine FeO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–64°. There are a spread of Ti–O bond distances ranging from 1.87–2.19 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of Ti–O bond distances ranging from 1.86–2.12 Å. In the fourth Ti4+more »« less

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-1101106

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; Ti7(Fe3O8)3; Fe-O-Ti

OSTI Identifier:: 1651747

DOI:: https://doi.org/10.17188/1651747

Citation Formats


                    The Materials Project. Materials Data on Ti7(Fe3O8)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1651747.

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                    The Materials Project. Materials Data on Ti7(Fe3O8)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1651747

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                    The Materials Project. 2020.  
"Materials Data on Ti7(Fe3O8)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1651747.  https://www.osti.gov/servlets/purl/1651747. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1651747,

  title        = {Materials Data on Ti7(Fe3O8)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ti7(Fe3O8)3 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–62°. There are a spread of Ti–O bond distances ranging from 1.86–2.16 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine FeO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–64°. There are a spread of Ti–O bond distances ranging from 1.87–2.19 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of Ti–O bond distances ranging from 1.86–2.12 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine FeO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–63°. There are a spread of Ti–O bond distances ranging from 1.87–2.14 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–61°. There are a spread of Ti–O bond distances ranging from 1.86–2.16 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–62°. There are a spread of Ti–O bond distances ranging from 1.86–2.18 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine FeO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–60°. There are a spread of Ti–O bond distances ranging from 1.87–2.15 Å. There are nine inequivalent Fe+2.22+ sites. In the first Fe+2.22+ site, Fe+2.22+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with eight TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–62°. There are a spread of Fe–O bond distances ranging from 2.05–2.23 Å. In the second Fe+2.22+ site, Fe+2.22+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with eight TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–62°. There are a spread of Fe–O bond distances ranging from 2.09–2.27 Å. In the third Fe+2.22+ site, Fe+2.22+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with seven TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of Fe–O bond distances ranging from 2.10–2.24 Å. In the fourth Fe+2.22+ site, Fe+2.22+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with nine TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are a spread of Fe–O bond distances ranging from 2.08–2.22 Å. In the fifth Fe+2.22+ site, Fe+2.22+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with eight TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–63°. There are a spread of Fe–O bond distances ranging from 2.09–2.24 Å. In the sixth Fe+2.22+ site, Fe+2.22+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with nine FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–62°. There are a spread of Fe–O bond distances ranging from 1.96–2.14 Å. In the seventh Fe+2.22+ site, Fe+2.22+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with eight TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of Fe–O bond distances ranging from 1.98–2.16 Å. In the eighth Fe+2.22+ site, Fe+2.22+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with seven TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–64°. There are a spread of Fe–O bond distances ranging from 2.07–2.25 Å. In the ninth Fe+2.22+ site, Fe+2.22+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with eight TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–62°. There are a spread of Fe–O bond distances ranging from 2.06–2.25 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Fe+2.22+ atoms. In the second O2- site, O2- is bonded to two Ti4+ and two Fe+2.22+ atoms to form distorted corner-sharing OTi2Fe2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Fe+2.22+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Fe+2.22+ atoms. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Fe+2.22+ atoms. In the sixth O2- site, O2- is bonded to two Ti4+ and two Fe+2.22+ atoms to form distorted OTi2Fe2 trigonal pyramids that share a cornercorner with one OTiFe3 trigonal pyramid and edges with two OTi2Fe2 trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Fe+2.22+ atoms. In the eighth O2- site, O2- is bonded to one Ti4+ and three Fe+2.22+ atoms to form distorted OTiFe3 trigonal pyramids that share corners with three OTiFe3 trigonal pyramids and edges with two OTi2Fe2 trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Fe+2.22+ atoms. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Fe+2.22+ atoms. In the eleventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Fe+2.22+ atoms. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Fe+2.22+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Fe+2.22+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Fe+2.22+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Fe+2.22+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Fe+2.22+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Fe+2.22+ atoms. In the eighteenth O2- site, O2- is bonded to two Ti4+ and two Fe+2.22+ atoms to form distorted OTi2Fe2 trigonal pyramids that share corners with two OTiFe3 trigonal pyramids and edges with two OTi2Fe2 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to one Ti4+ and three Fe+2.22+ atoms to form a mixture of distorted edge and corner-sharing OTiFe3 trigonal pyramids. In the twentieth O2- site, O2- is bonded to one Ti4+ and three Fe+2.22+ atoms to form distorted OTiFe3 trigonal pyramids that share corners with four OTi2Fe2 trigonal pyramids and an edgeedge with one OTiFe3 trigonal pyramid. In the twenty-first O2- site, O2- is bonded to one Ti4+ and three Fe+2.22+ atoms to form distorted corner-sharing OTiFe3 trigonal pyramids. In the twenty-second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Fe+2.22+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Fe+2.22+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Fe+2.22+ atoms.},

  doi          = {10.17188/1651747},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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