Materials Data on Sr5FeMo4O15 by Materials Project

doi:10.17188/1718504

Title: Materials Data on Sr5FeMo4O15 by Materials Project

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Abstract

Sr5Mo4FeO15 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–3.02 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.79–2.96 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.84–2.88 Å. There are two inequivalent Mo+4.25+ sites. In the first Mo+4.25+ site, Mo+4.25+ is bonded to six O2- atoms to form MoO6more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1218610

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; Sr5FeMo4O15; Fe-Mo-O-Sr

OSTI Identifier:: 1718504

DOI:: https://doi.org/10.17188/1718504

Citation Formats


                    The Materials Project. Materials Data on Sr5FeMo4O15 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1718504.

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                    The Materials Project. Materials Data on Sr5FeMo4O15 by Materials Project.  United States.  doi:https://doi.org/10.17188/1718504

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                    The Materials Project. 2020.  
"Materials Data on Sr5FeMo4O15 by Materials Project".  United States.  doi:https://doi.org/10.17188/1718504.  https://www.osti.gov/servlets/purl/1718504. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1718504,

  title        = {Materials Data on Sr5FeMo4O15 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sr5Mo4FeO15 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–3.02 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.79–2.96 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.84–2.88 Å. There are two inequivalent Mo+4.25+ sites. In the first Mo+4.25+ site, Mo+4.25+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 1.97–2.04 Å. In the second Mo+4.25+ site, Mo+4.25+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five MoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 2.00–2.11 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There are two shorter (1.98 Å) and four longer (2.04 Å) Fe–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+, one Mo+4.25+, and one Fe3+ atom to form a mixture of distorted face, edge, and corner-sharing OSr4FeMo octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Mo+4.25+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mo+4.25+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mo+4.25+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mo+4.25+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Mo+4.25+ atoms.},

  doi          = {10.17188/1718504},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1718504

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