DOE OSTI2020
BaAlF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six 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 2.61–3.14 Å. In the second 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 2.61–3.16 Å. In the third 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 2.60–3.18 Å. In the fourth 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 2.60–3.20 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.64–3.21 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.64–3.21 Å. There are six 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 39–40°. There are a spread of Al–F bond distances ranging from 1.79–1.88 Å. In the second 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 1.79–1.89 Å. In the third Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 16–17°. 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 octahedra tilt angles range from 16–17°. There are a spread of Al–F bond distances ranging from 1.78–1.90 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 39–40°. There are a spread of Al–F bond distances ranging from 1.78–1.94 Å. In the sixth 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 1.79–1.94 Å. There are thirty inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Al3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Al3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Al3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Al3+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Al3+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Al3+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to three Ba2+ and one Al3+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to three Ba2+ and one Al3+ atom. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Al3+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Al3+ atom. In the eleventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Al3+ atoms. In the twelfth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Al3+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Al3+ atom. In the fourteenth F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Al3+ atom. In the fifteenth F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Al3+ atom. In the sixteenth F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Al3+ atom. In the seventeenth F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Al3+ atom. In the eighteenth F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Al3+ atom. In the nineteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Al3+ atoms. In the twentieth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Al3+ atoms. In the twenty-first F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Al3+ atom. In the twenty-second F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Al3+ atom. In the twenty-third F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Al3+ atom. In the twenty-fourth F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Al3+ atom. In the twenty-fifth F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Al3+ atom. In the twenty-sixth F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Al3+ atom. In the twenty-seventh F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Al3+ atom. In the twenty-eighth F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Al3+ atom. In the twenty-ninth F1- site, F1- is bonded in a distorted linear geometry to one Ba2+ and two Al3+ atoms. In the thirtieth F1- site, F1- is bonded in a distorted linear geometry to one Ba2+ and two Al3+ atoms.