Materials Data on CaFe3Si2O9 by Materials Project

doi:10.17188/1759458

Title: Materials Data on CaFe3Si2O9 by Materials Project

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Abstract

CaFe3Si2O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.53 Å. There are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three SiO4 tetrahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Fe–O bond distances ranging from 1.88–2.24 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with five SiO4 tetrahedra and edges with four equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.30 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with five FeO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–63°. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the second Si4+ site, Si4+more »« less

Authors:: The Materials Project

Publication Date:: Thu Sep 03 00:00:00 EDT 2020

Other Number(s):: mp-1197428

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; CaFe3Si2O9; Ca-Fe-O-Si

OSTI Identifier:: 1759458

DOI:: https://doi.org/10.17188/1759458

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                    The Materials Project. Materials Data on CaFe3Si2O9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1759458.

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                    The Materials Project. Materials Data on CaFe3Si2O9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1759458

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                    The Materials Project. 2020.  
"Materials Data on CaFe3Si2O9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1759458.  https://www.osti.gov/servlets/purl/1759458. Pub date:Thu Sep 03 00:00:00 EDT 2020

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@article{osti_1759458,

  title        = {Materials Data on CaFe3Si2O9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaFe3Si2O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.53 Å. There are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three SiO4 tetrahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Fe–O bond distances ranging from 1.88–2.24 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with five SiO4 tetrahedra and edges with four equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.30 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with five FeO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–63°. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six FeO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–65°. There are a spread of Si–O bond distances ranging from 1.65–1.68 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Fe+2.67+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Fe+2.67+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.67+ and one Si4+ atom. In the fifth O2- site, O2- is bonded to five Fe+2.67+ atoms to form edge-sharing OFe5 square pyramids. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Fe+2.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two Fe+2.67+, and one Si4+ atom.},

  doi          = {10.17188/1759458},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Sep 03 00:00:00 EDT 2020},

  month        = {Thu Sep 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1759458

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