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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Al2Pb3F12 by Materials Project

Al2Pb3F12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two 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 32–36°. There are a spread of Al–F bond distances ranging from 1.79–1.87 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 32–36°. There are a spread of Al–F bond distances ranging from 1.80–1.87 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.43–2.87 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.48–2.99 Å. In the third Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Pb–F bond distances ranging from 2.30–2.78 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two equivalent Pb2+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and one Pb2+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two Pb2+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and one Pb2+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two Pb2+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Al3+ and one Pb2+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two Pb2+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Pb2+ atoms. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two Pb2+ atoms. In the tenth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Pb2+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the twelfth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al3Pb5F19 by Materials Project

Pb5Al3F19 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Al–F bond distances ranging from 1.80–1.85 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 0°. There are a spread of Al–F bond distances ranging from 1.81–1.93 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Pb–F bond distances ranging from 2.37–3.11 Å. In the second Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Pb–F bond distances ranging from 2.44–2.97 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two equivalent Pb2+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three Pb2+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and three Pb2+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two equivalent Pb2+ atoms. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two equivalent Pb2+ atoms. In the sixth F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Al3+ and three equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al3Pb5F19 by Materials Project

Pb5Al3F19 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in an octahedral geometry to six F1- atoms. There is five shorter (1.83 Å) and one longer (1.84 Å) Al–F bond length. 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 0°. There is four shorter (1.82 Å) and two longer (1.84 Å) Al–F bond length. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.45–2.86 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.43 Å) and four longer (2.86 Å) Pb–F bond lengths. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two equivalent Pb2+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two equivalent Pb2+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two equivalent Pb2+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two equivalent Pb2+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to four Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al3Pb5F19 by Materials Project

Pb5Al3F19 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Al–F bond distances ranging from 1.81–1.85 Å. In the second Al3+ site, Al3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Al–F bond distances ranging from 1.82–1.86 Å. In the third Al3+ site, Al3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Al–F bond distances ranging from 1.82–1.86 Å. There are five inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Pb–F bond distances ranging from 2.52–3.00 Å. In the second Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.31–2.87 Å. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.50–2.88 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to ten F1- atoms. There are a spread of Pb–F bond distances ranging from 2.46–3.16 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to ten F1- atoms. There are a spread of Pb–F bond distances ranging from 2.32–3.13 Å. There are twenty inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Pb2+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two Pb2+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two Pb2+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and three Pb2+ atoms. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two Pb2+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two Pb2+ atoms. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two Pb2+ atoms. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and three Pb2+ atoms. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two Pb2+ atoms. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to four Pb2+ atoms. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and three Pb2+ atoms. In the twelfth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two Pb2+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and three Pb2+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two Pb2+ atoms. In the fifteenth F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms. In the sixteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two Pb2+ atoms. In the seventeenth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and three Pb2+ atoms. In the eighteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and three Pb2+ atoms. In the nineteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two Pb2+ atoms. In the twentieth F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al3Pb5F19 by Materials Project

Pb5Al3F19 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Al–F bond distances ranging from 1.81–1.85 Å. In the second Al3+ site, Al3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Al–F bond distances ranging from 1.82–1.85 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Pb–F bond distances ranging from 2.54–3.04 Å. In the second Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.33–2.81 Å. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.53 Å) and four longer (2.79 Å) Pb–F bond lengths. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two Pb2+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and three Pb2+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two Pb2+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two Pb2+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to four Pb2+ atoms. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two Pb2+ atoms. In the eighth F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗