Materials Data on Sr4Re2NiO12 by Materials Project

doi:10.17188/1206138

Title: Materials Data on Sr4Re2NiO12 by Materials Project

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Abstract

Sr4Re2NiO12 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra, corners with three equivalent ReO6 octahedra, faces with seven SrO12 cuboctahedra, a faceface with one NiO6 octahedra, and faces with three equivalent ReO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Sr–O bond distances ranging from 2.68–2.95 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra, faces with seven SrO12 cuboctahedra, faces with three equivalent NiO6 octahedra, and faces with four equivalent ReO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.76–2.80 Å. Re7+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with three equivalent SrO12 cuboctahedra, corners with three equivalent NiO6 octahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There is three shorter (1.85 Å) and three longer (1.95 Å) Re–O bond length. Ni2+ is bonded to six equivalent O2- atoms to formmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-18

Other Number(s):: mp-32309

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; Sr4Re2NiO12; Ni-O-Re-Sr

OSTI Identifier:: 1206138

DOI:: https://doi.org/10.17188/1206138

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                    The Materials Project. Materials Data on Sr4Re2NiO12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1206138.

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                    The Materials Project. Materials Data on Sr4Re2NiO12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1206138

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                    The Materials Project. 2020.  
"Materials Data on Sr4Re2NiO12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1206138.  https://www.osti.gov/servlets/purl/1206138. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1206138,

  title        = {Materials Data on Sr4Re2NiO12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sr4Re2NiO12 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra, corners with three equivalent ReO6 octahedra, faces with seven SrO12 cuboctahedra, a faceface with one NiO6 octahedra, and faces with three equivalent ReO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Sr–O bond distances ranging from 2.68–2.95 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra, faces with seven SrO12 cuboctahedra, faces with three equivalent NiO6 octahedra, and faces with four equivalent ReO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.76–2.80 Å. Re7+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with three equivalent SrO12 cuboctahedra, corners with three equivalent NiO6 octahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There is three shorter (1.85 Å) and three longer (1.95 Å) Re–O bond length. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Ni–O bond lengths are 2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one Re7+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Re7+, and one Ni2+ atom.},

  doi          = {10.17188/1206138},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1206138

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