U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Hf2Bi2O7 by Materials Project
Abstract
Hf2Bi2O7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 37–52°. There are a spread of Hf–O bond distances ranging from 2.02–2.17 Å. In the second Hf4+ site, Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 39–51°. There are a spread of Hf–O bond distances ranging from 2.05–2.13 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–3.05 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.86 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Hf4+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to four Bi3+ atoms to form corner-sharing OBi4more »
- Publication Date:
- Other Number(s):
- mp-35799
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Bi-Hf-O; Hf2Bi2O7; crystal structure
- OSTI Identifier:
- 1207077
- DOI:
- https://doi.org/10.17188/1207077
Citation Formats
Materials Data on Hf2Bi2O7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1207077.
Materials Data on Hf2Bi2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1207077
2020.
"Materials Data on Hf2Bi2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1207077. https://www.osti.gov/servlets/purl/1207077. Pub date:Wed Jul 15 04:00:00 UTC 2020
@article{osti_1207077,
title = {Materials Data on Hf2Bi2O7 by Materials Project},
abstractNote = {Hf2Bi2O7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 37–52°. There are a spread of Hf–O bond distances ranging from 2.02–2.17 Å. In the second Hf4+ site, Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 39–51°. There are a spread of Hf–O bond distances ranging from 2.05–2.13 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–3.05 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.86 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Hf4+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to four Bi3+ atoms to form corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Hf4+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Hf4+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Hf4+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Hf4+ and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Hf4+ and two equivalent Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Hf4+ and two equivalent Bi3+ atoms. In the ninth O2- site, O2- is bonded to four Bi3+ atoms to form corner-sharing OBi4 tetrahedra. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Hf4+ and two equivalent Bi3+ atoms.},
doi = {10.17188/1207077},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}