Materials Data on Fe17O18 by Materials Project

doi:10.17188/1285927

Title: Materials Data on Fe17O18 by Materials Project

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Abstract

Fe17O18 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Fe+2.12+ sites. In the first Fe+2.12+ site, Fe+2.12+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Fe–O bond distances ranging from 2.12–2.24 Å. In the second Fe+2.12+ site, Fe+2.12+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Fe–O bond distances ranging from 2.14–2.27 Å. In the third Fe+2.12+ site, Fe+2.12+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Fe–O bond distances ranging from 2.02–2.15 Å. In the fourth Fe+2.12+ site, Fe+2.12+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Fe–O bond distances ranging from 2.12–2.34 Å. In the fifth Fe+2.12+ site, Fe+2.12+ is bonded to six O2- atoms to formmore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-705424

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; Fe17O18; Fe-O

OSTI Identifier:: 1285927

DOI:: https://doi.org/10.17188/1285927

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                    The Materials Project. Materials Data on Fe17O18 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1285927.

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                    The Materials Project. Materials Data on Fe17O18 by Materials Project.  United States.  doi:https://doi.org/10.17188/1285927

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                    The Materials Project. 2020.  
"Materials Data on Fe17O18 by Materials Project".  United States.  doi:https://doi.org/10.17188/1285927.  https://www.osti.gov/servlets/purl/1285927. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1285927,

  title        = {Materials Data on Fe17O18 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Fe17O18 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Fe+2.12+ sites. In the first Fe+2.12+ site, Fe+2.12+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Fe–O bond distances ranging from 2.12–2.24 Å. In the second Fe+2.12+ site, Fe+2.12+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Fe–O bond distances ranging from 2.14–2.27 Å. In the third Fe+2.12+ site, Fe+2.12+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Fe–O bond distances ranging from 2.02–2.15 Å. In the fourth Fe+2.12+ site, Fe+2.12+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Fe–O bond distances ranging from 2.12–2.34 Å. In the fifth Fe+2.12+ site, Fe+2.12+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Fe–O bond distances ranging from 2.08–2.29 Å. In the sixth Fe+2.12+ site, Fe+2.12+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Fe–O bond distances ranging from 2.11–2.36 Å. In the seventh Fe+2.12+ site, Fe+2.12+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Fe–O bond distances ranging from 2.14–2.26 Å. In the eighth Fe+2.12+ site, Fe+2.12+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Fe–O bond distances ranging from 2.04–2.31 Å. In the ninth Fe+2.12+ site, Fe+2.12+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Fe–O bond distances ranging from 2.14–2.26 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to six Fe+2.12+ atoms to form OFe6 octahedra that share corners with five OFe6 octahedra, a cornercorner with one OFe5 square pyramid, edges with eight OFe6 octahedra, and edges with four OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 3–8°. In the second O2- site, O2- is bonded to six Fe+2.12+ atoms to form OFe6 octahedra that share corners with five OFe6 octahedra, a cornercorner with one OFe5 square pyramid, edges with eight OFe6 octahedra, and edges with four OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 2–9°. In the third O2- site, O2- is bonded to six Fe+2.12+ atoms to form OFe6 octahedra that share corners with five OFe6 octahedra, a cornercorner with one OFe5 square pyramid, edges with eight OFe6 octahedra, and edges with four OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 2–9°. In the fourth O2- site, O2- is bonded to five Fe+2.12+ atoms to form OFe5 square pyramids that share corners with four OFe6 octahedra, corners with five OFe5 square pyramids, edges with seven OFe6 octahedra, and an edgeedge with one OFe5 square pyramid. The corner-sharing octahedra tilt angles range from 5–10°. In the fifth O2- site, O2- is bonded to six Fe+2.12+ atoms to form OFe6 octahedra that share corners with four OFe6 octahedra, corners with two OFe5 square pyramids, edges with seven OFe6 octahedra, and edges with five OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 2–8°. In the sixth O2- site, O2- is bonded to six Fe+2.12+ atoms to form OFe6 octahedra that share corners with two OFe6 octahedra, corners with four OFe5 square pyramids, edges with nine OFe6 octahedra, and edges with three OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the seventh O2- site, O2- is bonded to five Fe+2.12+ atoms to form OFe5 square pyramids that share corners with three OFe6 octahedra, corners with six OFe5 square pyramids, and edges with eight OFe6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. In the eighth O2- site, O2- is bonded to five Fe+2.12+ atoms to form OFe5 square pyramids that share corners with five OFe6 octahedra, corners with four OFe5 square pyramids, and edges with eight OFe6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the ninth O2- site, O2- is bonded to six Fe+2.12+ atoms to form OFe6 octahedra that share corners with three OFe6 octahedra, corners with three OFe5 square pyramids, edges with nine OFe6 octahedra, and edges with three OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 0–8°.},

  doi          = {10.17188/1285927},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1285927

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