Materials Data on MgTiNb2(PbO3)4 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1284402· OSTI ID:1284402

MgTiNb2(PbO3)4 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of Mg–O bond distances ranging from 2.07–2.27 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 8–19°. There are a spread of Mg–O bond distances ranging from 2.06–2.26 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Ti–O bond distances ranging from 1.81–2.27 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Ti–O bond distances ranging from 1.83–2.27 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three MgO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Nb–O bond distances ranging from 1.90–2.26 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three MgO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Nb–O bond distances ranging from 1.90–2.35 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three MgO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Nb–O bond distances ranging from 1.95–2.12 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three MgO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–19°. There are a spread of Nb–O bond distances ranging from 1.88–2.35 Å. There are eight inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.50–3.29 Å. In the second Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.36–3.29 Å. In the third Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.43–3.20 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.38–3.24 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.45–3.27 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.41–3.24 Å. In the seventh Pb2+ site, Pb2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.48–3.17 Å. In the eighth Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.42–3.15 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Nb5+, and four Pb2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, one Nb5+, and four Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Nb5+, and four Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Nb5+, and four Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Nb5+, and three Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Nb5+, and three Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Nb5+, and three Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Nb5+, and three Pb2+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Nb5+, and three Pb2+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Nb5+, and four Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Nb5+, and four Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Nb5+, and four Pb2+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Nb5+, and four Pb2+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one Mg2+, one Nb5+, and four Pb2+ atoms. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ti4+, one Nb5+, and four Pb2+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Nb5+, and four Pb2+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Nb5+, and three Pb2+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Nb5+, and three Pb2+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Nb5+, and three Pb2+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Nb5+, and three Pb2+ atoms. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Ti4+, one Nb5+, and three Pb2+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Nb5+, and four Pb2+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Nb5+, and four Pb2+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ti4+, one Nb5+, and three 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: 1284402
• Report Number(s): mp-686836
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-Nb-O-Pb-Ti
MgTiNb2(PbO3)4
crystal structure