Materials Data on MgTi3Nb2(PbO3)6 by Materials Project

doi:10.17188/1283259

Title: Materials Data on MgTi3Nb2(PbO3)6 by Materials Project

Abstract

MgTi3Nb2(PbO3)6 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All Mg–O bond lengths are 2.06 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent NbO6 octahedra, and faces with eight PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is three shorter (1.98 Å) and three longer (2.00 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 2.00 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent TiO6 octahedra, and faces with eight PbO12 cuboctahedra. The corner-sharing octahedramore »« less

Publication Date:: 2020-04-29

Other Number(s):: mp-677094

DOE Contract Number:: AC02-05CH11231; EDCBEE

Product Type:: Dataset

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)

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; MgTi3Nb2(PbO3)6; Mg-Nb-O-Pb-Ti

OSTI Identifier:: 1283259

DOI:: https://doi.org/10.17188/1283259

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                    The Materials Project. Materials Data on MgTi3Nb2(PbO3)6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1283259.

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                    The Materials Project. Materials Data on MgTi3Nb2(PbO3)6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1283259

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                    The Materials Project. 2020.  
"Materials Data on MgTi3Nb2(PbO3)6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1283259.  https://www.osti.gov/servlets/purl/1283259. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1283259,

  title        = {Materials Data on MgTi3Nb2(PbO3)6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgTi3Nb2(PbO3)6 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All Mg–O bond lengths are 2.06 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent NbO6 octahedra, and faces with eight PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is three shorter (1.98 Å) and three longer (2.00 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 2.00 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent TiO6 octahedra, and faces with eight PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are three shorter (1.94 Å) and three longer (2.10 Å) Nb–O bond lengths. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with twelve PbO12 cuboctahedra, faces with six PbO12 cuboctahedra, a faceface with one MgO6 octahedra, faces with three equivalent NbO6 octahedra, and faces with four TiO6 octahedra. All Pb–O bond lengths are 2.84 Å. In the second Pb2+ site, Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with twelve PbO12 cuboctahedra, faces with six PbO12 cuboctahedra, a faceface with one NbO6 octahedra, and faces with seven TiO6 octahedra. There are three shorter (2.80 Å) and nine longer (2.84 Å) Pb–O bond lengths. In the third Pb2+ site, Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with twelve PbO12 cuboctahedra, faces with six PbO12 cuboctahedra, a faceface with one TiO6 octahedra, faces with three equivalent MgO6 octahedra, and faces with four equivalent NbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.84–2.90 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Ti4+ and four Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Ti4+, one Nb5+, and four Pb2+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one Mg2+, one Nb5+, and four Pb2+ atoms.},

  doi          = {10.17188/1283259},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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The Materials Project

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)