Materials Data on CaLaMnNbO6 by Materials Project

doi:10.17188/1662982

Title: Materials Data on CaLaMnNbO6 by Materials Project

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Abstract

CaLaNbMnO6 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 2.35–2.88 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.90 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 32–35°. There are a spread of Nb–O bond distances ranging from 2.01–2.04 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 32–35°. There are a spread of Mn–O bond distances ranging from 2.17–2.22 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one La3+, one Nb5+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent La3+, one Nb5+, and one Mn2+ atom. In the third O2- site,more »« less

Authors:: The Materials Project

Publication Date:: 2020-06-04

Other Number(s):: mp-1227173

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; CaLaMnNbO6; Ca-La-Mn-Nb-O

OSTI Identifier:: 1662982

DOI:: https://doi.org/10.17188/1662982

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                    The Materials Project. Materials Data on CaLaMnNbO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1662982.

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                    The Materials Project. Materials Data on CaLaMnNbO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1662982

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                    The Materials Project. 2020.  
"Materials Data on CaLaMnNbO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1662982.  https://www.osti.gov/servlets/purl/1662982. Pub date:Thu Jun 04 00:00:00 EDT 2020

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@article{osti_1662982,

  title        = {Materials Data on CaLaMnNbO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaLaNbMnO6 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 2.35–2.88 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.90 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 32–35°. There are a spread of Nb–O bond distances ranging from 2.01–2.04 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 32–35°. There are a spread of Mn–O bond distances ranging from 2.17–2.22 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one La3+, one Nb5+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent La3+, one Nb5+, and one Mn2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent La3+, one Nb5+, and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one La3+, one Nb5+, and one Mn2+ atom. In the fifth O2- site, O2- is bonded to one Ca2+, one La3+, one Nb5+, and one Mn2+ atom to form distorted corner-sharing OCaLaMnNb tetrahedra. In the sixth O2- site, O2- is bonded to one Ca2+, one La3+, one Nb5+, and one Mn2+ atom to form distorted corner-sharing OCaLaMnNb tetrahedra.},

  doi          = {10.17188/1662982},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {6}

}

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DOI: https://doi.org/10.17188/1662982

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