Materials Data on BaY4Cl14 by Materials Project
BaY4Cl14 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded to four Cl1- atoms to form BaCl4 tetrahedra that share corners with four YCl6 octahedra. The corner-sharing octahedra tilt angles range from 29–45°. There are a spread of Ba–Cl bond distances ranging from 2.91–2.98 Å. There are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Cl1- atoms to form YCl6 octahedra that share corners with five YCl6 octahedra and a cornercorner with one BaCl4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–28°. There are a spread of Y–Cl bond distances ranging from 2.62–2.68 Å. In the second Y3+ site, Y3+ is bonded to six Cl1- atoms to form corner-sharing YCl6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Y–Cl bond distances ranging from 2.64–2.67 Å. In the third Y3+ site, Y3+ is bonded to six Cl1- atoms to form YCl6 octahedra that share corners with three YCl6 octahedra and corners with three equivalent BaCl4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–28°. There are a spread of Y–Cl bond distances ranging from 2.62–2.69 Å. In the fourth Y3+ site, Y3+ is bonded to six Cl1- atoms to form corner-sharing YCl6 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Y–Cl bond distances ranging from 2.64–2.69 Å. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a linear geometry to two Y3+ atoms. In the second Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the third Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Y3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Y3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the sixth Cl1- site, Cl1- is bonded in a linear geometry to two Y3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a linear geometry to two Y3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a linear geometry to two Y3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the tenth Cl1- site, Cl1- is bonded in a linear geometry to two Y3+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the twelfth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a linear geometry to two Y3+ atoms. In the fourteenth Cl1- site, Cl1- is bonded in a linear geometry to 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:
- 1298636
- Report Number(s):
- mp-769070
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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