Materials Data on Ba7Fe6(OF16)2 by Materials Project
Ba7Fe6(OF16)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a distorted q6 geometry to ten F atoms. There are a spread of Ba–F bond distances ranging from 2.74–2.88 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to twelve F atoms. There are a spread of Ba–F bond distances ranging from 2.77–3.27 Å. In the third Ba site, Ba is bonded in a 10-coordinate geometry to one O and nine F atoms. The Ba–O bond length is 2.98 Å. There are a spread of Ba–F bond distances ranging from 2.61–3.27 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six F atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Fe–F bond distances ranging from 1.93–1.96 Å. In the second Fe site, Fe is bonded to six F atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Fe–F bond distances ranging from 1.92–2.01 Å. O is bonded in a water-like geometry to two equivalent Ba atoms. There are nine inequivalent F sites. In the first F site, F is bonded in a 1-coordinate geometry to two Ba and one Fe atom. In the second F site, F is bonded in a distorted single-bond geometry to three Ba and one Fe atom. In the third F site, F is bonded in a distorted single-bond geometry to two Ba and one Fe atom. In the fourth F site, F is bonded in a distorted single-bond geometry to three Ba and one Fe atom. In the fifth F site, F is bonded in a 1-coordinate geometry to three Ba and one Fe atom. In the sixth F site, F is bonded in a 1-coordinate geometry to two Ba and one Fe atom. In the seventh F site, F is bonded in a bent 150 degrees geometry to one Ba and two Fe atoms. In the eighth F site, F is bonded in a distorted single-bond geometry to two Ba and one Fe atom. In the ninth F site, F is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Fe 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;
- Other Award/Contract Number:
- EDCBEE
- OSTI ID:
- 1731955
- Report Number(s):
- mp-1204692
- Country of Publication:
- United States
- Language:
- English
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