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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaY3F11 by Materials Project

BaY3F11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.63–3.24 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.24–2.75 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.25–2.39 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.25–2.48 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Ba2+ and two Y3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+ and two Y3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and two Y3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the fifth F1- site, F1- is bonded to two equivalent Ba2+ and two Y3+ atoms to form distorted edge-sharing FBa2Y2 tetrahedra. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+ and two Y3+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Y3+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and two Y3+ atoms. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+ and three Y3+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and two Y3+ atoms. In the eleventh F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+ and two Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaY3F11 by Materials Project

BaY3F11 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded to four F1- atoms to form distorted BaF4 trigonal pyramids that share corners with four YF6 octahedra. The corner-sharing octahedra tilt angles range from 19–40°. There are a spread of Ba–F bond distances ranging from 2.45–2.52 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six F1- atoms to form YF6 octahedra that share corners with five YF6 octahedra and a cornercorner with one BaF4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–17°. There are a spread of Y–F bond distances ranging from 2.15–2.23 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 1–7°. There are a spread of Y–F bond distances ranging from 2.19–2.22 Å. In the third Y3+ site, Y3+ is bonded to six F1- atoms to form YF6 octahedra that share corners with three YF6 octahedra and corners with three equivalent BaF4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 7–17°. There are a spread of Y–F bond distances ranging from 2.18–2.23 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Y3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Y3+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to two Y3+ atoms. In the sixth F1- site, F1- is bonded in a linear geometry to two Y3+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the tenth F1- site, F1- is bonded in a linear geometry to two Y3+ atoms. In the eleventh F1- site, F1- is bonded in a linear geometry to two Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaY3F11 by Materials Project

BaY3F11 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.42–3.13 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 6–24°. There are a spread of Y–F bond distances ranging from 2.19–2.22 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 0–23°. There are two shorter (2.19 Å) and four longer (2.21 Å) Y–F bond lengths. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Ba2+ and two equivalent Y3+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Y3+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Y3+ atoms. In the eighth F1- site, F1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the ninth F1- site, F1- is bonded in a linear geometry to two equivalent Y3+ atoms. Both F–Y bond lengths are 2.21 Å.

36 MATERIALS SCIENCE↗