Materials Data on Ba3YF9 by Materials Project
Ba3YF9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–2.92 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.50–3.20 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.60–2.87 Å. Y3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Y–F bond distances ranging from 2.16–2.24 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded to three Ba2+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing FBa3Y tetrahedra. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one Y3+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Ba2+ atoms. In the fifth F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to three Ba2+ and one Y3+ 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:
- 1305012
- Report Number(s):
- mp-777258
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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