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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SrAlF5 by Materials Project

SrAlF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.53–2.79 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.52–2.72 Å. 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 28–41°. There are a spread of Al–F bond distances ranging from 1.80–1.91 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 28–41°. There are a spread of Al–F bond distances ranging from 1.79–1.86 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two Al3+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two Sr2+ and one Al3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two Sr2+ and one Al3+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Al3+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to three Sr2+ and one Al3+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to two Sr2+ and one Al3+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to two Sr2+ and one Al3+ atom. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Al3+ atom. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5Al2F16 by Materials Project

Sr5Al2F16 crystallizes in the orthorhombic Ccce space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.51–2.65 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.47 Å) and four longer (2.62 Å) Sr–F bond lengths. In the third Sr2+ site, Sr2+ is bonded to eight F1- atoms to form distorted SrF8 hexagonal bipyramids that share corners with two equivalent AlF6 octahedra and edges with two equivalent AlF6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Sr–F bond distances ranging from 2.50–2.62 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent SrF8 hexagonal bipyramids and edges with two equivalent SrF8 hexagonal bipyramids. There are a spread of Al–F bond distances ranging from 1.81–1.85 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Al3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Al3+ atom. In the third F1- site, F1- is bonded to four Sr2+ atoms to form a mixture of distorted edge and corner-sharing FSr4 tetrahedra. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to two Sr2+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrAlF5 by Materials Project

SrAlF5 crystallizes in the tetragonal I4 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.41–2.71 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.48–2.81 Å. There are four 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 1.79–1.83 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 1.79–1.83 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 0–33°. There is four shorter (1.81 Å) and two longer (1.82 Å) Al–F bond length. 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 33°. There are a spread of Al–F bond distances ranging from 1.81–1.88 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Al3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Al3+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two Sr2+ and one Al3+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Al3+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two Sr2+ and one Al3+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Al3+ atom. In the seventh F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two Al3+ atoms. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Al3+ atom. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Al3+ atom. In the eleventh F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Al3+ atom. In the twelfth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5Al3F19 by Materials Project

Sr5Al3F19 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.36–2.71 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.48–2.89 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.51 Å) and four longer (2.70 Å) Sr–F bond lengths. 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 1.81–1.84 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 1.79–1.83 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Al3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Al3+ atom. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to two Sr2+ and one Al3+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to four Sr2+ 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 1-coordinate geometry to three Sr2+ and one Al3+ atom. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Al3+ atom.

36 MATERIALS SCIENCE↗