Materials Data on BaYF5 by Materials Project
BaYF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.75–3.20 Å. In the second 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 2.64–3.14 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six F1- atoms to form corner-sharing YF6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Y–F bond distances ranging from 2.16–2.28 Å. In the second Y3+ site, Y3+ is bonded to six F1- atoms to form corner-sharing YF6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Y–F bond distances ranging from 2.15–2.25 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and one Y3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Y3+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Y3+ atoms. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Y3+ atom. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent 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:
- 1305388
- Report Number(s):
- mp-777978
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on BaYF5 by Materials Project
Materials Data on BaYF5 by Materials Project