Materials Data on Cs6Hf5(O2F13)2 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1733059· OSTI ID:1733059

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1733059
• Report Number(s): mp-1201448
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cs-F-Hf-O
Cs6Hf5(O2F13)2
crystal structure