Materials Data on Sm2Cr2O5 by Materials Project

doi:10.17188/1475766

Title: Materials Data on Sm2Cr2O5 by Materials Project

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Abstract

Sm2Cr2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Sm3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.22–2.49 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent CrO6 octahedra and corners with two equivalent CrO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 27°. There are two shorter (2.02 Å) and four longer (2.03 Å) Cr–O bond lengths. In the second Cr2+ site, Cr2+ is bonded to four O2- atoms to form distorted CrO4 trigonal pyramids that share corners with two equivalent CrO6 octahedra and corners with two equivalent CrO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 34°. There are a spread of Cr–O bond distances ranging from 2.08–2.32 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+ and two equivalent Cr2+ atoms. In the second O2- site, O2- is bonded to two equivalent Sm3+ and two Cr2+ atoms to form distorted corner-sharing OSm2Cr2 tetrahedra. In the third O2-more »« less

Authors:: The Materials Project

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

Other Number(s):: mp-1099951

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; Sm2Cr2O5; Cr-O-Sm

OSTI Identifier:: 1475766

DOI:: https://doi.org/10.17188/1475766

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                    The Materials Project. Materials Data on Sm2Cr2O5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1475766.

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                    The Materials Project. Materials Data on Sm2Cr2O5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1475766

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                    The Materials Project. 2020.  
"Materials Data on Sm2Cr2O5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1475766.  https://www.osti.gov/servlets/purl/1475766. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1475766,

  title        = {Materials Data on Sm2Cr2O5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sm2Cr2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Sm3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.22–2.49 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent CrO6 octahedra and corners with two equivalent CrO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 27°. There are two shorter (2.02 Å) and four longer (2.03 Å) Cr–O bond lengths. In the second Cr2+ site, Cr2+ is bonded to four O2- atoms to form distorted CrO4 trigonal pyramids that share corners with two equivalent CrO6 octahedra and corners with two equivalent CrO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 34°. There are a spread of Cr–O bond distances ranging from 2.08–2.32 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+ and two equivalent Cr2+ atoms. In the second O2- site, O2- is bonded to two equivalent Sm3+ and two Cr2+ atoms to form distorted corner-sharing OSm2Cr2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Cr2+ atoms to form corner-sharing OSm2Cr2 tetrahedra.},

  doi          = {10.17188/1475766},

  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/10.17188/1475766

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