Materials Data on Fe5(GeO4)3 by Materials Project

doi:10.17188/1705297

Title: Materials Data on Fe5(GeO4)3 by Materials Project

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Abstract

Fe5(GeO4)3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Fe+2.40+ sites. In the first Fe+2.40+ site, Fe+2.40+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four GeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Fe–O bond distances ranging from 1.98–2.16 Å. In the second Fe+2.40+ site, Fe+2.40+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with six GeO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Fe–O bond distances ranging from 2.10–2.23 Å. In the third Fe+2.40+ site, Fe+2.40+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (2.18 Å) and four longer (2.69 Å) Fe–O bond lengths. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form distorted GeO4 tetrahedra that share corners with six FeO6 octahedra and an edgeedge with one FeO6more »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-1213223

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; Fe5(GeO4)3; Fe-Ge-O

OSTI Identifier:: 1705297

DOI:: https://doi.org/10.17188/1705297

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                    The Materials Project. Materials Data on Fe5(GeO4)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1705297.

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                    The Materials Project. Materials Data on Fe5(GeO4)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1705297

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                    The Materials Project. 2020.  
"Materials Data on Fe5(GeO4)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1705297.  https://www.osti.gov/servlets/purl/1705297. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1705297,

  title        = {Materials Data on Fe5(GeO4)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Fe5(GeO4)3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Fe+2.40+ sites. In the first Fe+2.40+ site, Fe+2.40+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four GeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Fe–O bond distances ranging from 1.98–2.16 Å. In the second Fe+2.40+ site, Fe+2.40+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with six GeO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Fe–O bond distances ranging from 2.10–2.23 Å. In the third Fe+2.40+ site, Fe+2.40+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (2.18 Å) and four longer (2.69 Å) Fe–O bond lengths. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form distorted GeO4 tetrahedra that share corners with six FeO6 octahedra and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. There is two shorter (1.76 Å) and two longer (1.82 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. All Ge–O bond lengths are 1.78 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Fe+2.40+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.40+ and one Ge4+ atom. In the third O2- site, O2- is bonded to three Fe+2.40+ and one Ge4+ atom to form a mixture of edge and corner-sharing OFe3Ge tetrahedra.},

  doi          = {10.17188/1705297},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1705297

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