U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on HfTi4(PbO3)5 by Materials Project
Abstract
HfTi4(PbO3)5 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Hf4+ is bonded to six O2- atoms to form distorted corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are a spread of Hf–O bond distances ranging from 1.98–2.35 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.02 Å. In the second Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.76–2.02 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.87 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.51–2.86 Å. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.86more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1224660
- 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; HfTi4(PbO3)5; Hf-O-Pb-Ti
- OSTI Identifier:
- 1718822
- DOI:
- https://doi.org/10.17188/1718822
Citation Formats
The Materials Project. Materials Data on HfTi4(PbO3)5 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1718822.
The Materials Project. Materials Data on HfTi4(PbO3)5 by Materials Project. United States. doi:https://doi.org/10.17188/1718822
The Materials Project. 2019.
"Materials Data on HfTi4(PbO3)5 by Materials Project". United States. doi:https://doi.org/10.17188/1718822. https://www.osti.gov/servlets/purl/1718822. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1718822,
title = {Materials Data on HfTi4(PbO3)5 by Materials Project},
author = {The Materials Project},
abstractNote = {HfTi4(PbO3)5 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Hf4+ is bonded to six O2- atoms to form distorted corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are a spread of Hf–O bond distances ranging from 1.98–2.35 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.02 Å. In the second Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.76–2.02 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.87 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.51–2.86 Å. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.86 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Hf4+ and four equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and four Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and four Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Hf4+ and two equivalent Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and two Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+, one Ti4+, and two equivalent Pb2+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ti4+ and two equivalent Pb2+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and two equivalent Pb2+ atoms.},
doi = {10.17188/1718822},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}