Materials Data on CaPrAl3O7 by Materials Project

doi:10.17188/1676093

Title: Materials Data on CaPrAl3O7 by Materials Project

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Abstract

CaPrAl3O7 crystallizes in the orthorhombic Cmm2 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 2.44–2.97 Å. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.85 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.78 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. All Al–O bond lengths are 1.77 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+, two equivalent Pr3+, and one Al3+ atom to form distorted OCaPr2Al tetrahedra that share corners with six OCa2PrAl tetrahedra and edges with two OPr2Al2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ca2+,more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1227113

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; CaPrAl3O7; Al-Ca-O-Pr

OSTI Identifier:: 1676093

DOI:: https://doi.org/10.17188/1676093

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                    The Materials Project. Materials Data on CaPrAl3O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1676093.

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                    The Materials Project. Materials Data on CaPrAl3O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1676093

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                    The Materials Project. 2020.  
"Materials Data on CaPrAl3O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1676093.  https://www.osti.gov/servlets/purl/1676093. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1676093,

  title        = {Materials Data on CaPrAl3O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaPrAl3O7 crystallizes in the orthorhombic Cmm2 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 2.44–2.97 Å. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.85 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.78 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. All Al–O bond lengths are 1.77 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+, two equivalent Pr3+, and one Al3+ atom to form distorted OCaPr2Al tetrahedra that share corners with six OCa2PrAl tetrahedra and edges with two OPr2Al2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ca2+, one Pr3+, and one Al3+ atom to form distorted OCa2PrAl tetrahedra that share corners with six OCaPr2Al tetrahedra and edges with two OCa2Al2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Al3+ atoms to form distorted OCa2Al2 tetrahedra that share corners with four OCaPr2Al tetrahedra and edges with two equivalent OCa2PrAl tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Pr3+ and two equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing OPr2Al2 tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Pr3+, and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Pr3+, and two Al3+ atoms.},

  doi          = {10.17188/1676093},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1676093

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