Materials Data on Mg14NbAlO16 by Materials Project

doi:10.17188/1758127

Title: Materials Data on Mg14NbAlO16 by Materials Project

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Abstract

Mg14NbAlO16 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.08–2.27 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.98–2.20 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent NbO6 octahedra, edges with two equivalent AlO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are two shorter (2.14 Å) and four longer (2.15 Å) Mg–O bond lengths. In the fourth Mgmore »« less

Authors:: The Materials Project

Publication Date:: Thu Sep 03 00:00:00 EDT 2020

Other Number(s):: mp-1036525

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; Mg14NbAlO16; Al-Mg-Nb-O

OSTI Identifier:: 1758127

DOI:: https://doi.org/10.17188/1758127

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                    The Materials Project. Materials Data on Mg14NbAlO16 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1758127.

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                    The Materials Project. Materials Data on Mg14NbAlO16 by Materials Project.  United States.  doi:https://doi.org/10.17188/1758127

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                    The Materials Project. 2020.  
"Materials Data on Mg14NbAlO16 by Materials Project".  United States.  doi:https://doi.org/10.17188/1758127.  https://www.osti.gov/servlets/purl/1758127. Pub date:Thu Sep 03 00:00:00 EDT 2020

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@article{osti_1758127,

  title        = {Materials Data on Mg14NbAlO16 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mg14NbAlO16 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.08–2.27 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.98–2.20 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent NbO6 octahedra, edges with two equivalent AlO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are two shorter (2.14 Å) and four longer (2.15 Å) Mg–O bond lengths. In the fourth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.13–2.16 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent AlO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Mg–O bond distances ranging from 2.13–2.17 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent NbO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Mg–O bond distances ranging from 2.12–2.19 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent NbO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Mg–O bond distances ranging from 2.12–2.19 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, an edgeedge with one NbO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–17°. There are a spread of Mg–O bond distances ranging from 2.11–2.18 Å. Nb is bonded to six O atoms to form NbO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent NbO6 octahedra, corners with two equivalent AlO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 2.13–2.43 Å. Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent NbO6 octahedra, corners with two equivalent AlO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Al–O bond distances ranging from 1.85–2.13 Å. There are eleven inequivalent O sites. In the first O site, O is bonded to five Mg and one Al atom to form OMg5Al octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O site, O is bonded to five Mg and one Nb atom to form OMg5Nb octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the third O site, O is bonded to five Mg and one Nb atom to form OMg5Nb octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. Both O–Mg bond lengths are 2.11 Å. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the fifth O site, O is bonded to four Mg and two equivalent Al atoms to form OMg4Al2 octahedra that share corners with six OMg4Al2 octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O site, O is bonded to four Mg and two equivalent Nb atoms to form OMg4Nb2 octahedra that share corners with six OMg4Al2 octahedra and edges with twelve OMg5Nb octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg4Al2 octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg4Nb2 octahedra and edges with twelve OMg5Nb octahedra. The corner-sharing octahedral tilt angles are 0°. In the ninth O site, O is bonded to four Mg, one Nb, and one Al atom to form distorted OMg4NbAl octahedra that share corners with six OMg4NbAl octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–16°. In the tenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg4NbAl octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg4NbAl octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are two shorter (2.13 Å) and two longer (2.16 Å) O–Mg bond lengths.},

  doi          = {10.17188/1758127},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Sep 03 00:00:00 EDT 2020},

  month        = {Thu Sep 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1758127

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