U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on MgTiNb2(PbO3)4 by Materials Project
Abstract
MgTiNb2(PbO3)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. 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 7–20°. There are a spread of Mg–O bond distances ranging from 2.05–2.19 Å. 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 12–13°. There are a spread of Ti–O bond distances ranging from 1.83–2.25 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Nb–O bond distances ranging from 1.96–2.07 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent MgO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–20°. There are a spread of Nb–O bond distances ranging from 1.90–2.31 Å. There aremore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1222224
- 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; MgTiNb2(PbO3)4; Mg-Nb-O-Pb-Ti
- OSTI Identifier:
- 1709828
- DOI:
- https://doi.org/10.17188/1709828
Citation Formats
The Materials Project. Materials Data on MgTiNb2(PbO3)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1709828.
The Materials Project. Materials Data on MgTiNb2(PbO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1709828
The Materials Project. 2020.
"Materials Data on MgTiNb2(PbO3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1709828. https://www.osti.gov/servlets/purl/1709828. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1709828,
title = {Materials Data on MgTiNb2(PbO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {MgTiNb2(PbO3)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. 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 7–20°. There are a spread of Mg–O bond distances ranging from 2.05–2.19 Å. 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 12–13°. There are a spread of Ti–O bond distances ranging from 1.83–2.25 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Nb–O bond distances ranging from 1.96–2.07 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent MgO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–20°. There are a spread of Nb–O bond distances ranging from 1.90–2.31 Å. There are four 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 2.37–3.18 Å. In the second Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–3.21 Å. In the third 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 2.37–3.17 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–3.21 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Nb5+, and three Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Nb5+, and three Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Nb5+, and three Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Nb5+, and three Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Nb5+, and four Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Nb5+, and four Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Nb5+, and four Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Ti4+, one Nb5+, and four Pb2+ atoms.},
doi = {10.17188/1709828},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}