U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cs6Hf5(O2F13)2 by Materials Project
Abstract
Cs6Hf5(O2F13)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cs sites. In the first Cs site, Cs is bonded in a 8-coordinate geometry to one O and seven F atoms. The Cs–O bond length is 3.35 Å. There are a spread of Cs–F bond distances ranging from 3.09–3.43 Å. In the second Cs site, Cs is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Cs–F bond distances ranging from 2.98–3.28 Å. In the third Cs site, Cs is bonded in a 1-coordinate geometry to nine F atoms. There are a spread of Cs–F bond distances ranging from 2.87–3.51 Å. There are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 8-coordinate geometry to one O and seven F atoms. The Hf–O bond length is 2.26 Å. There are a spread of Hf–F bond distances ranging from 1.99–2.20 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to one O and six F atoms. The Hf–O bond length is 2.25 Å. There are a spread of Hf–F bond distances ranging from 2.00–2.12 Å. In the third Hf site, Hfmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1201448
- 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; Cs6Hf5(O2F13)2; Cs-F-Hf-O
- OSTI Identifier:
- 1733059
- DOI:
- https://doi.org/10.17188/1733059
Citation Formats
The Materials Project. Materials Data on Cs6Hf5(O2F13)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1733059.
The Materials Project. Materials Data on Cs6Hf5(O2F13)2 by Materials Project. United States. doi:https://doi.org/10.17188/1733059
The Materials Project. 2020.
"Materials Data on Cs6Hf5(O2F13)2 by Materials Project". United States. doi:https://doi.org/10.17188/1733059. https://www.osti.gov/servlets/purl/1733059. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1733059,
title = {Materials Data on Cs6Hf5(O2F13)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs6Hf5(O2F13)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cs sites. In the first Cs site, Cs is bonded in a 8-coordinate geometry to one O and seven F atoms. The Cs–O bond length is 3.35 Å. There are a spread of Cs–F bond distances ranging from 3.09–3.43 Å. In the second Cs site, Cs is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Cs–F bond distances ranging from 2.98–3.28 Å. In the third Cs site, Cs is bonded in a 1-coordinate geometry to nine F atoms. There are a spread of Cs–F bond distances ranging from 2.87–3.51 Å. There are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 8-coordinate geometry to one O and seven F atoms. The Hf–O bond length is 2.26 Å. There are a spread of Hf–F bond distances ranging from 1.99–2.20 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to one O and six F atoms. The Hf–O bond length is 2.25 Å. There are a spread of Hf–F bond distances ranging from 2.00–2.12 Å. In the third Hf site, Hf is bonded in an octahedral geometry to six F atoms. There are two shorter (2.01 Å) and four longer (2.02 Å) Hf–F bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Cs and one Hf atom. In the second O site, O is bonded in a single-bond geometry to one Hf atom. There are eight inequivalent F sites. In the first F site, F is bonded in a water-like geometry to two equivalent Hf atoms. In the second F site, F is bonded in a single-bond geometry to three Cs and one Hf atom. In the third F site, F is bonded in a distorted single-bond geometry to two Cs and one Hf atom. In the fourth F site, F is bonded in a distorted single-bond geometry to two Cs and one Hf atom. In the fifth F site, F is bonded in a distorted single-bond geometry to two Cs and one Hf atom. In the sixth F site, F is bonded in a distorted single-bond geometry to two Cs and one Hf atom. In the seventh F site, F is bonded in a distorted linear geometry to one Cs and one Hf atom. In the eighth F site, F is bonded in a distorted bent 120 degrees geometry to two Cs and two Hf atoms.},
doi = {10.17188/1733059},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sun May 03 00:00:00 EDT 2020},
month = {Sun May 03 00:00:00 EDT 2020}
}