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DOE OSTI2020

Materials Data on SmAlF5 by Materials Project

Sm8Al7F40Al crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one aluminum molecule and one Sm8Al7F40 framework. In the Sm8Al7F40 framework, there are eight inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sm–F bond distances ranging from 2.33–2.54 Å. In the second Sm2+ site, Sm2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sm–F bond distances ranging from 2.22–2.67 Å. In the third Sm2+ site, Sm2+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Sm–F bond distances ranging from 2.25–2.39 Å. In the fourth Sm2+ site, Sm2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Sm–F bond distances ranging from 2.23–2.39 Å. In the fifth Sm2+ site, Sm2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sm–F bond distances ranging from 2.24–2.69 Å. In the sixth Sm2+ site, Sm2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sm–F bond distances ranging from 2.23–2.59 Å. In the seventh Sm2+ site, Sm2+ is bonded to seven F1- atoms to form distorted SmF7 pentagonal bipyramids that share corners with four AlF6 octahedra. The corner-sharing octahedra tilt angles range from 29–60°. There are a spread of Sm–F bond distances ranging from 2.27–2.45 Å. In the eighth Sm2+ site, Sm2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sm–F bond distances ranging from 2.25–2.66 Å. There are seven inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a distorted see-saw-like geometry to four F1- atoms. There are a spread of Al–F bond distances ranging from 1.79–2.09 Å. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share a cornercorner with one AlF6 octahedra and an edgeedge with one AlF5 square pyramid. The corner-sharing octahedral tilt angles are 40°. There are a spread of Al–F bond distances ranging from 1.76–1.94 Å. In the third Al3+ site, Al3+ is bonded to five F1- atoms to form edge-sharing AlF5 square pyramids. There are a spread of Al–F bond distances ranging from 1.80–1.96 Å. In the fourth Al3+ site, Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share a cornercorner with one AlF6 octahedra and a cornercorner with one SmF7 pentagonal bipyramid. 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 AlF6 octahedra that share corners with two AlF6 octahedra and a cornercorner with one SmF7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 36–51°. There are a spread of Al–F bond distances ranging from 1.78–1.86 Å. In the sixth Al3+ site, Al3+ is bonded to six F1- atoms to form distorted AlF6 octahedra that share a cornercorner with one AlF6 octahedra and a cornercorner with one SmF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Al–F bond distances ranging from 1.76–2.15 Å. In the seventh Al3+ site, Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share a cornercorner with one AlF6 octahedra and a cornercorner with one SmF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 40°. There are a spread of Al–F bond distances ranging from 1.78–1.89 Å. There are forty inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Sm2+ and one Al3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Sm2+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Sm2+ and two Al3+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Sm2+ and one Al3+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to two Sm2+ and one Al3+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to two Sm2+ and one Al3+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Sm2+ and one Al3+ atom. In the eighth F1- site, F1- is bonded in a bent 120 degrees geometry to two Sm2+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to one Sm2+ and two Al3+ atoms. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to two Sm2+ and one Al3+ atom. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to one Sm2+ and one Al3+ atom. In the twelfth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sm2+ and one Al3+ atom. In the thirteenth F1- site, F1- is bonded in a 3-coordinate geometry to two Sm2+ and one Al3+ atom. In the fourteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Sm2+ and one Al3+ atom. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Sm2+ atoms. In the sixteenth F1- site, F1- is bonded in a distorted single-bond geometry to two Sm2+ and one Al3+ atom. In the seventeenth F1- site, F1- is bonded in a 2-coordinate geometry to one Sm2+ and one Al3+ atom. In the eighteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the nineteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sm2+ and one Al3+ atom. In the twentieth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sm2+ and one Al3+ atom. In the twenty-first F1- site, F1- is bonded in a bent 120 degrees geometry to two Al3+ atoms. In the twenty-second F1- site, F1- is bonded in a 1-coordinate geometry to two Sm2+ and one Al3+ atom. In the twenty-third F1- site, F1- is bonded in a bent 150 degrees geometry to one Sm2+ and one Al3+ atom. In the twenty-fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sm2+ and one Al3+ atom. In the twenty-fifth F1- site, F1- is bonded in a 1-coordinate geometry to two Sm2+ and one Al3+ atom. In the twenty-sixth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Sm2+ and one Al3+ atom. In the twenty-seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sm2+ and one Al3+ atom. In the twenty-eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Sm2+ atoms. In the twenty-ninth F1- site, F1- is bonded in a 1-coordinate geometry to two Sm2+ and one Al3+ atom. In the thirtieth F1- site, F1- is bonded in a bent 150 degrees geometry to two Sm2+ atoms. In the thirty-first F1- site, F1- is bonded in a 1-coordinate geometry to two Sm2+ and one Al3+ atom. In the thirty-second F1- site, F1- is bonded in a 1-coordinate geometry to two Sm2+ and one Al3+ atom. In the thirty-third F1- site, F1- is bonded in a 1-coordinate geometry to two Sm2+ and one Al3+ atom. In the thirty-fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Sm2+ and one Al3+ atom. In the thirty-fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Sm2+ and one Al3+ atom. In the thirty-sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Al3+ atoms. In the thirty-seventh F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Sm2+ atoms. In the thirty-eighth F1- site, F1- is bonded in a 3-coordinate geometry to two Sm2+ and one Al3+ atom. In the thirty-ninth F1- site, F1- is bonded in a bent 150 degrees geometry to one Sm2+ and one Al3+ atom. In the fortieth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Sm2+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmAlF5 by Materials Project

Sm8Al7F40Al crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one aluminum molecule and one Sm8Al7F40 framework. In the Sm8Al7F40 framework, there are eight inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Sm–F bond distances ranging from 2.32–2.57 Å. In the second Sm2+ site, Sm2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sm–F bond distances ranging from 2.20–2.79 Å. In the third Sm2+ site, Sm2+ is bonded to six F1- atoms to form SmF6 pentagonal pyramids that share corners with two AlF6 octahedra, a cornercorner with one SmF7 pentagonal bipyramid, and a cornercorner with one AlF5 square pyramid. The corner-sharing octahedra tilt angles range from 28–38°. There are a spread of Sm–F bond distances ranging from 2.30–2.41 Å. In the fourth Sm2+ site, Sm2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Sm–F bond distances ranging from 2.22–2.37 Å. In the fifth Sm2+ site, Sm2+ is bonded in a 6-coordinate geometry to eight F1- atoms. There are a spread of Sm–F bond distances ranging from 2.25–3.10 Å. In the sixth Sm2+ site, Sm2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sm–F bond distances ranging from 2.22–2.79 Å. In the seventh Sm2+ site, Sm2+ is bonded to seven F1- atoms to form distorted SmF7 pentagonal bipyramids that share corners with four AlF6 octahedra and a cornercorner with one SmF6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 20–57°. There are a spread of Sm–F bond distances ranging from 2.27–2.54 Å. In the eighth Sm2+ site, Sm2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sm–F bond distances ranging from 2.27–2.53 Å. There are seven inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Al–F bond distances ranging from 1.80–2.45 Å. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share a cornercorner with one AlF6 octahedra and an edgeedge with one AlF5 square pyramid. The corner-sharing octahedral tilt angles are 31°. There are a spread of Al–F bond distances ranging from 1.76–1.96 Å. In the third Al3+ site, Al3+ is bonded to five F1- atoms to form AlF5 square pyramids that share a cornercorner with one SmF6 pentagonal pyramid and an edgeedge with one AlF6 octahedra. There are a spread of Al–F bond distances ranging from 1.79–1.98 Å. In the fourth Al3+ site, Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share a cornercorner with one AlF6 octahedra, a cornercorner with one SmF7 pentagonal bipyramid, and a cornercorner with one SmF6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 32°. There are a spread of Al–F bond distances ranging from 1.80–1.88 Å. In the fifth Al3+ site, Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two AlF6 octahedra and a cornercorner with one SmF7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 32–44°. There are a spread of Al–F bond distances ranging from 1.79–1.92 Å. In the sixth Al3+ site, Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share a cornercorner with one AlF6 octahedra and a cornercorner with one SmF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 44°. There are a spread of Al–F bond distances ranging from 1.77–1.94 Å. In the seventh Al3+ site, Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share a cornercorner with one AlF6 octahedra, a cornercorner with one SmF7 pentagonal bipyramid, and a cornercorner with one SmF6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 31°. There are a spread of Al–F bond distances ranging from 1.78–1.90 Å. There are forty inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Sm2+ and one Al3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Sm2+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Sm2+ and two Al3+ atoms. In the fourth F1- site, F1- is bonded in a distorted water-like geometry to one Sm2+ and one Al3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Sm2+ and one Al3+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to two Sm2+ and one Al3+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Sm2+ and one Al3+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Sm2+ atoms. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to one Sm2+ and two Al3+ atoms. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to two Sm2+ and one Al3+ atom. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to one Sm2+ and one Al3+ atom. In the twelfth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sm2+ and one Al3+ atom. In the thirteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Sm2+ and one Al3+ atom. In the fourteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sm2+ and one Al3+ atom. In the fifteenth F1- site, F1- is bonded in a distorted linear geometry to two Sm2+ atoms. In the sixteenth F1- site, F1- is bonded in a distorted single-bond geometry to two Sm2+ and one Al3+ atom. In the seventeenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sm2+ and one Al3+ atom. In the eighteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the nineteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sm2+ and one Al3+ atom. In the twentieth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sm2+ and one Al3+ atom. In the twenty-first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Al3+ atoms. In the twenty-second F1- site, F1- is bonded in a 1-coordinate geometry to two Sm2+ and one Al3+ atom. In the twenty-third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sm2+ and one Al3+ atom. In the twenty-fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sm2+ and one Al3+ atom. In the twenty-fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Sm2+ and one Al3+ atom. In the twenty-sixth F1- site, F1- is bonded in a 3-coordinate geometry to two Sm2+ and one Al3+ atom. In the twenty-seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sm2+ and one Al3+ atom. In the twenty-eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Sm2+ atoms. In the twenty-ninth F1- site, F1- is bonded in a 2-coordinate geometry to two Sm2+ and one Al3+ atom. In the thirtieth F1- site, F1- is bonded in a bent 150 degrees geometry to two Sm2+ atoms. In the thirty-first F1- site, F1- is bonded in a 1-coordinate geometry to two Sm2+ and one Al3+ atom. In the thirty-second F1- site, F1- is bonded in a 3-coordinate geometry to two Sm2+ and one Al3+ atom. In the thirty-third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Sm2+ and one Al3+ atom. In the thirty-fourth F1- site, F1- is bonded in a 1-coordinate geometry to two Sm2+ and one Al3+ atom. In the thirty-fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Sm2+ and one Al3+ atom. In the thirty-sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the thirty-seventh F1- site, F1- is bonded in a 3-coordinate geometry to three Sm2+ atoms. In the thirty-eighth F1- site, F1- is bonded in a 1-coordinate geometry to two Sm2+ and one Al3+ atom. In the thirty-ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sm2+ and one Al3+ atom. In the fortieth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sm2+ and one Al3+ atom.

36 MATERIALS SCIENCE↗