Materials Data on Ca2Pr2MnNiO8 by Materials Project

doi:10.17188/1757564

Title: Materials Data on Ca2Pr2MnNiO8 by Materials Project

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Abstract

Ca2Pr2MnNiO8 is (La,Ba)CuO4-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.23–2.84 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.92 Å. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.92 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.29–2.83 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Mn–O bond distances ranging from 1.88–2.05 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedralmore »« less

Authors:: The Materials Project

Publication Date:: 2020-09-03

Other Number(s):: mp-1227517

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; Ca2Pr2MnNiO8; Ca-Mn-Ni-O-Pr

OSTI Identifier:: 1757564

DOI:: https://doi.org/10.17188/1757564

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                    The Materials Project. Materials Data on Ca2Pr2MnNiO8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1757564.

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                    The Materials Project. Materials Data on Ca2Pr2MnNiO8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1757564

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                    The Materials Project. 2020.  
"Materials Data on Ca2Pr2MnNiO8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1757564.  https://www.osti.gov/servlets/purl/1757564. Pub date:Thu Sep 03 00:00:00 EDT 2020

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@article{osti_1757564,

  title        = {Materials Data on Ca2Pr2MnNiO8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca2Pr2MnNiO8 is (La,Ba)CuO4-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.23–2.84 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.92 Å. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.92 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.29–2.83 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Mn–O bond distances ranging from 1.88–2.05 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Ni–O bond distances ranging from 1.96–2.14 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+, two Pr3+, one Mn2+, and one Ni4+ atom to form a mixture of distorted edge, face, and corner-sharing OCa2Pr2MnNi octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded to two Ca2+, two Pr3+, one Mn2+, and one Ni4+ atom to form a mixture of distorted edge, face, and corner-sharing OCa2Pr2MnNi octahedra. The corner-sharing octahedral tilt angles are 1°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three Ca2+, two equivalent Pr3+, and one Ni4+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ca2+, three Pr3+, and one Mn2+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ca2+, three Pr3+, and one Ni4+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Ca2+, two equivalent Pr3+, and one Mn2+ atom.},

  doi          = {10.17188/1757564},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {9}

}

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DOI: https://doi.org/10.17188/1757564

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