Materials Data on Mg30BWO32 by Materials Project

doi:10.17188/1676186

Title: Materials Data on Mg30BWO32 by Materials Project

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Abstract

Mg30WBO32 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the tetragonal P4/mmm 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 WO6 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 2.10–2.14 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent BO6 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 2.00–2.17 Å. In the third Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.13 Å) and four longer (2.14 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-sharingmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1038517

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; Mg30BWO32; B-Mg-O-W

OSTI Identifier:: 1676186

DOI:: https://doi.org/10.17188/1676186

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                    The Materials Project. Materials Data on Mg30BWO32 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1676186.

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                    The Materials Project. Materials Data on Mg30BWO32 by Materials Project.  United States.  doi:https://doi.org/10.17188/1676186

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                    The Materials Project. 2020.  
"Materials Data on Mg30BWO32 by Materials Project".  United States.  doi:https://doi.org/10.17188/1676186.  https://www.osti.gov/servlets/purl/1676186. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1676186,

  title        = {Materials Data on Mg30BWO32 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mg30WBO32 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the tetragonal P4/mmm 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 WO6 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 2.10–2.14 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent BO6 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 2.00–2.17 Å. In the third Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.13 Å) and four longer (2.14 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 octahedral tilt angles are 0°. There are four shorter (2.12 Å) and two longer (2.16 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one WO6 octahedra, an edgeedge with one BO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Mg–O bond distances ranging from 2.08–2.21 Å. In the sixth 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 0–3°. There are a spread of Mg–O bond distances ranging from 2.13–2.16 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one WO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.11–2.17 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one BO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Mg–O bond distances ranging from 2.13–2.16 Å. W is bonded to six O atoms to form WO6 octahedra that share corners with two equivalent BO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.12 Å) and four longer (2.17 Å) W–O bond lengths. B is bonded to six O atoms to form distorted BO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.17 Å) and four longer (2.27 Å) B–O bond lengths. There are nine inequivalent O sites. In the first O site, O is bonded to five Mg and one W atom to form OMg5W octahedra that share corners with four OMg5W octahedra, corners with two equivalent OMg5B square pyramids, and edges with twelve OMg5W octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O site, O is bonded to five Mg and one B atom to form distorted OMg5B square pyramids that share corners with four OMg5W octahedra, corners with two equivalent OMg5B square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5B square pyramids. The corner-sharing octahedra tilt angles range from 4–5°. In the third O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5B square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5B square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5B square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5B square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.13 Å) and two longer (2.16 Å) O–Mg bond lengths. In the sixth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra, edges with ten OMg5W octahedra, and edges with two equivalent OMg5B square pyramids. The corner-sharing octahedra tilt angles range from 1–4°. In the seventh O site, O is bonded to four equivalent Mg, one W, and one B atom to form OMg4BW octahedra that share corners with six OMg4BW octahedra, edges with eight OMg5W octahedra, and edges with four equivalent OMg5B square pyramids. The corner-sharing octahedra tilt angles range from 0–5°. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg4BW octahedra, edges with ten OMg5W octahedra, and edges with two equivalent OMg5B square pyramids. The corner-sharing octahedra tilt angles range from 0–5°. In the ninth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.},

  doi          = {10.17188/1676186},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1676186

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