Materials Data on BaZr2F10 by Materials Project
BaZr2F10 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.71–3.01 Å. Zr4+ is bonded to seven F1- atoms to form a mixture of corner and edge-sharing ZrF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.00–2.20 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two equivalent Zr4+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Zr4+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Zr4+ atoms. In the fourth F1- site, F1- is bonded in a distorted linear geometry to one Ba2+ and one Zr4+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Zr4+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Zr4+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1262525
- Report Number(s):
- mp-505400
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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