Materials Data on MgTi3Pb5WO15 by Materials Project

Dataset · Wed Jul 15 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1284731· OSTI ID:1284731

MgTi3WPb5O15 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with five equivalent WO6 octahedra, and faces with eight PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.06–2.08 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with five TiO6 octahedra, and faces with eight PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ti–O bond distances ranging from 1.82–2.10 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one WO6 octahedra, corners with five TiO6 octahedra, and faces with eight PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ti–O bond distances ranging from 1.88–2.09 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ti–O bond distances ranging from 1.88–2.08 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with five equivalent MgO6 octahedra, and faces with eight PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of W–O bond distances ranging from 1.93–1.99 Å. 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, faces with four equivalent MgO6 octahedra, and faces with four equivalent WO6 octahedra. There are eight shorter (2.83 Å) and four longer (2.84 Å) Pb–O bond lengths. 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, faces with two equivalent MgO6 octahedra, faces with two equivalent WO6 octahedra, and faces with four TiO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.78–2.87 Å. 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, and faces with eight TiO6 octahedra. There are four shorter (2.82 Å) and eight longer (2.84 Å) Pb–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Mg2+, one W6+, and four Pb2+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Mg2+, one W6+, and four equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one Mg2+, one Ti4+, and four equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two Ti4+ and four Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two Ti4+ and four equivalent Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two Ti4+ and four equivalent Pb2+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Ti4+, one W6+, and four equivalent Pb2+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ and four equivalent Pb2+ atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1284731
• Report Number(s): mp-694933
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-O-Pb-Ti-W
MgTi3Pb5WO15
crystal structure