U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Sr2Hf7O16 by Materials Project
Abstract
Sr2Hf7O16 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.64 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.64 Å. In the third Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.64 Å. There are six inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six equivalent O2- atoms to form corner-sharing HfO6 octahedra. All Hf–O bond lengths are 2.10 Å. In the second Hf4+ site, Hf4+ is bonded to seven O2- atoms to form distorted HfO7 pentagonal bipyramids that share a cornercorner with one HfO6 octahedra, corners with two equivalent HfO7 pentagonal bipyramids, and edges with seven HfO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of Hf–O bond distances ranging from 2.04–2.30 Å. In themore »
- Publication Date:
- Other Number(s):
- mp-757149
- 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; Hf-O-Sr; Sr2Hf7O16; crystal structure
- OSTI Identifier:
- 1290719
- DOI:
- https://doi.org/10.17188/1290719
Citation Formats
Materials Data on Sr2Hf7O16 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1290719.
Materials Data on Sr2Hf7O16 by Materials Project. United States. doi:https://doi.org/10.17188/1290719
2020.
"Materials Data on Sr2Hf7O16 by Materials Project". United States. doi:https://doi.org/10.17188/1290719. https://www.osti.gov/servlets/purl/1290719. Pub date:Wed Apr 29 04:00:00 UTC 2020
@article{osti_1290719,
title = {Materials Data on Sr2Hf7O16 by Materials Project},
abstractNote = {Sr2Hf7O16 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.64 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.64 Å. In the third Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.64 Å. There are six inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six equivalent O2- atoms to form corner-sharing HfO6 octahedra. All Hf–O bond lengths are 2.10 Å. In the second Hf4+ site, Hf4+ is bonded to seven O2- atoms to form distorted HfO7 pentagonal bipyramids that share a cornercorner with one HfO6 octahedra, corners with two equivalent HfO7 pentagonal bipyramids, and edges with seven HfO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of Hf–O bond distances ranging from 2.04–2.30 Å. In the third Hf4+ site, Hf4+ is bonded to seven O2- atoms to form distorted HfO7 pentagonal bipyramids that share a cornercorner with one HfO6 octahedra, corners with two equivalent HfO7 pentagonal bipyramids, and edges with seven HfO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of Hf–O bond distances ranging from 2.04–2.30 Å. In the fourth Hf4+ site, Hf4+ is bonded to six equivalent O2- atoms to form corner-sharing HfO6 octahedra. All Hf–O bond lengths are 2.10 Å. In the fifth Hf4+ site, Hf4+ is bonded to seven O2- atoms to form distorted HfO7 pentagonal bipyramids that share a cornercorner with one HfO6 octahedra, corners with two equivalent HfO7 pentagonal bipyramids, and edges with seven equivalent HfO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of Hf–O bond distances ranging from 2.04–2.30 Å. In the sixth Hf4+ site, Hf4+ is bonded to six equivalent O2- atoms to form corner-sharing HfO6 octahedra. All Hf–O bond lengths are 2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+ and three equivalent Hf4+ atoms to form distorted OSrHf3 tetrahedra that share corners with ten OSrHf3 tetrahedra and edges with three equivalent OHf4 tetrahedra. In the second O2- site, O2- is bonded to one Sr2+ and three equivalent Hf4+ atoms to form distorted OSrHf3 tetrahedra that share corners with ten OSrHf3 tetrahedra and edges with three equivalent OHf4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Hf4+ atoms. In the fourth O2- site, O2- is bonded to four Hf4+ atoms to form a mixture of distorted edge and corner-sharing OHf4 tetrahedra.},
doi = {10.17188/1290719},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}