Materials Data on CaLaTiMnO6 by Materials Project

doi:10.17188/1207836

Title: Materials Data on CaLaTiMnO6 by Materials Project

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Abstract

CaLaTiMnO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.74 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.74 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 25–29°. There are a spread of Ti–O bond distances ranging from 1.95–2.01 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–29°. There are a spread of Mn–O bond distances ranging from 1.93–2.14 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, one Ti4+, and one Mn3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one La3+, one Ti4+, and one Mn3+ atom. In the third O2- site, O2-more »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-40866

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; CaLaTiMnO6; Ca-La-Mn-O-Ti

OSTI Identifier:: 1207836

DOI:: https://doi.org/10.17188/1207836

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                    The Materials Project. Materials Data on CaLaTiMnO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1207836.

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                    The Materials Project. Materials Data on CaLaTiMnO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1207836

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                    The Materials Project. 2020.  
"Materials Data on CaLaTiMnO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1207836.  https://www.osti.gov/servlets/purl/1207836. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1207836,

  title        = {Materials Data on CaLaTiMnO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaLaTiMnO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.74 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.74 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 25–29°. There are a spread of Ti–O bond distances ranging from 1.95–2.01 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–29°. There are a spread of Mn–O bond distances ranging from 1.93–2.14 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, one Ti4+, and one Mn3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one La3+, one Ti4+, and one Mn3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one La3+, one Ti4+, and one Mn3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent La3+, one Ti4+, and one Mn3+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent La3+, one Ti4+, and one Mn3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, one Ti4+, and one Mn3+ atom.},

  doi          = {10.17188/1207836},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1207836

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