Materials Data on Cs8Fe2O7 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1694800· OSTI ID:1694800

Cs8Fe2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.96–3.22 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.88–3.14 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.00–3.58 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.93–3.24 Å. Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted octahedral geometry to four Cs1+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Cs1+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to six Cs1+ and one Fe3+ atom.

• 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: 1694800
• Report Number(s): mp-1198676
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cs-Fe-O
Cs8Fe2O7
crystal structure