Materials Data on BaYI5 by Materials Project
BaYI5 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 9-coordinate geometry to nine I1- atoms. There are a spread of Ba–I bond distances ranging from 3.64–3.99 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.62–3.96 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six I1- atoms to form corner-sharing YI6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Y–I bond distances ranging from 2.96–3.06 Å. In the second Y3+ site, Y3+ is bonded to six I1- atoms to form corner-sharing YI6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Y–I bond distances ranging from 2.98–3.15 Å. There are ten inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted water-like geometry to one Ba2+ and one Y3+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the third I1- site, I1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the fourth I1- site, I1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the sixth I1- site, I1- is bonded in a distorted bent 150 degrees geometry to two Y3+ atoms. In the seventh I1- site, I1- is bonded in a 1-coordinate geometry to three Ba2+ and one Y3+ atom. In the eighth I1- site, I1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the ninth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the tenth I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two Y3+ atoms.
- 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:
- 1304282
- Report Number(s):
- mp-776479
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on BaYI5 by Materials Project
Materials Data on BaYI5 by Materials Project