Materials Data on CaTmMn2O6 by Materials Project

doi:10.17188/1744718

Title: Materials Data on CaTmMn2O6 by Materials Project

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Abstract

CaTmMn2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.75 Å. Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.25–2.52 Å. Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 30–34°. There are a spread of Mn–O bond distances ranging from 1.95–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Tm3+ and two equivalent Mn+3.50+ atoms to form distorted OTm2Mn2 trigonal pyramids that share corners with two equivalent OCa2Mn2 tetrahedra and corners with two equivalent OTm2Mn2 trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Mn+3.50+ atoms to form distorted OCa2Mn2 tetrahedra that share corners with two equivalent OCa2Mn2 tetrahedra and corners with two equivalent OTm2Mn2 trigonal pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent Tm3+, and two equivalent Mn+3.50+more »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-1227160

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; CaTmMn2O6; Ca-Mn-O-Tm

OSTI Identifier:: 1744718

DOI:: https://doi.org/10.17188/1744718

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                    The Materials Project. Materials Data on CaTmMn2O6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1744718.

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                    The Materials Project. Materials Data on CaTmMn2O6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1744718

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                    The Materials Project. 2020.  
"Materials Data on CaTmMn2O6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1744718.  https://www.osti.gov/servlets/purl/1744718. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1744718,

  title        = {Materials Data on CaTmMn2O6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaTmMn2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.75 Å. Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.25–2.52 Å. Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 30–34°. There are a spread of Mn–O bond distances ranging from 1.95–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Tm3+ and two equivalent Mn+3.50+ atoms to form distorted OTm2Mn2 trigonal pyramids that share corners with two equivalent OCa2Mn2 tetrahedra and corners with two equivalent OTm2Mn2 trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Mn+3.50+ atoms to form distorted OCa2Mn2 tetrahedra that share corners with two equivalent OCa2Mn2 tetrahedra and corners with two equivalent OTm2Mn2 trigonal pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent Tm3+, and two equivalent Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one Tm3+, and two equivalent Mn+3.50+ atoms.},

  doi          = {10.17188/1744718},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1744718

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