Materials Data on YbAlF5 by Materials Project
YbAlF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Yb–F bond distances ranging from 2.18–2.60 Å. In the second Yb2+ site, Yb2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Yb–F bond distances ranging from 2.24–2.69 Å. In the third Yb2+ site, Yb2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Yb–F bond distances ranging from 2.16–2.73 Å. In the fourth Yb2+ site, Yb2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Yb–F bond distances ranging from 2.21–2.76 Å. In the fifth Yb2+ site, Yb2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Yb–F bond distances ranging from 2.22–2.64 Å. In the sixth Yb2+ site, Yb2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Yb–F bond distances ranging from 2.26–2.70 Å. In the seventh Yb2+ site, Yb2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Yb–F bond distances ranging from 2.21–2.64 Å. In the eighth Yb2+ site, Yb2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Yb–F bond distances ranging from 2.30–2.61 Å. There are eight inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of Al–F bond distances ranging from 1.78–1.90 Å. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 12–39°. There are a spread of Al–F bond distances ranging from 1.74–1.85 Å. In the third Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Al–F bond distances ranging from 1.78–1.88 Å. In the fourth Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Al–F bond distances ranging from 1.78–1.86 Å. In the fifth Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of Al–F bond distances ranging from 1.78–1.92 Å. In the sixth Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 12–39°. There are a spread of Al–F bond distances ranging from 1.74–1.84 Å. In the seventh Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Al–F bond distances ranging from 1.80–1.87 Å. In the eighth Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Al–F bond distances ranging from 1.80–1.87 Å. There are forty inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two Yb2+ and one Al3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two Yb2+ and one Al3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Yb2+ and two Al3+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Yb2+ and one Al3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Yb2+ and one Al3+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to two Yb2+ and one Al3+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to two Yb2+ and one Al3+ atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to two Yb2+ and one Al3+ atom. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Yb2+ and one Al3+ atom. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to two Yb2+ and one Al3+ atom. In the eleventh F1- site, F1- is bonded in a linear geometry to two Al3+ atoms. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to two Yb2+ and one Al3+ atom. In the thirteenth F1- site, F1- is bonded in a 3-coordinate geometry to two Yb2+ and one Al3+ atom. In the fourteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Yb2+ and one Al3+ atom. In the fifteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Yb2+ and one Al3+ atom. In the sixteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Yb2+ and one Al3+ atom. In the seventeenth F1- site, F1- is bonded in a 3-coordinate geometry to two Yb2+ and one Al3+ atom. In the eighteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Yb2+ and two Al3+ atoms. In the nineteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Yb2+ and one Al3+ atom. In the twentieth F1- site, F1- is bonded in a 3-coordinate geometry to two Yb2+ and one Al3+ atom. In the twenty-first F1- site, F1- is bonded in a 3-coordinate geometry to one Yb2+ and two Al3+ atoms. In the twenty-second F1- site, F1- is bonded in a 1-coordinate geometry to two Yb2+ and one Al3+ atom. In the twenty-third F1- site, F1- is bonded in a 3-coordinate geometry to two Yb2+ and one Al3+ atom. In the twenty-fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Yb2+ and one Al3+ atom. In the twenty-fifth F1- site, F1- is bonded in a 2-coordinate geometry to two Yb2+ and one Al3+ atom. In the twenty-sixth F1- site, F1- is bonded in a distorted single-bond geometry to two Yb2+ and one Al3+ atom. In the twenty-seventh F1- site, F1- is bonded in a linear geometry to two Al3+ atoms. In the twenty-eighth F1- site, F1- is bonded in a 3-coordinate geometry to two Yb2+ and one Al3+ atom. In the twenty-ninth F1- site, F1- is bonded in a 1-coordinate geometry to two Yb2+ and one Al3+ atom. In the thirtieth F1- site, F1- is bonded in a 1-coordinate geometry to two Yb2+ and one Al3+ atom. In the thirty-first F1- site, F1- is bonded in a bent 150 degrees geometry to one Yb2+ and one Al3+ atom. In the thirty-second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Yb2+ and one Al3+ atom. In the thirty-third F1- site, F1- is bonded in a 3-coordinate geometry to two Yb2+ and one Al3+ atom. In the thirty-fourth F1- site, F1- is bonded in a 1-coordinate geometry to two Yb2+ and one Al3+ atom. In the thirty-fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Yb2+ and one Al3+ atom. In the thirty-sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Yb2+ and two Al3+ atoms. In the thirty-seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the thirty-eighth F1- site, F1- is bonded in a 3-coordinate geometry to one Yb2+ and two Al3+ atoms. In the thirty-ninth F1- site, F1- is bonded in a 1-coordinate geometry to two Yb2+ and one Al3+ atom. In the fortieth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Yb2+ and one Al3+ atom.