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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaAlF5 by Materials Project

CaAlF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded to seven F1- atoms to form distorted CaF7 pentagonal bipyramids that share corners with four equivalent AlF6 octahedra, edges with two equivalent AlF6 octahedra, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 14–44°. There are a spread of Ca–F bond distances ranging from 2.23–2.62 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent AlF6 octahedra, corners with four equivalent CaF7 pentagonal bipyramids, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 23°. There are a spread of Al–F bond distances ranging from 1.77–1.90 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Al3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and two equivalent Al3+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Al3+ atom. In the fourth F1- site, F1- is bonded in a distorted linear geometry to one Ca2+ and one Al3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2AlF7 by Materials Project

Ca2AlF7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ca–F bond distances ranging from 2.26–2.44 Å. In the second Ca2+ site, Ca2+ is bonded to seven F1- atoms to form CaF7 pentagonal bipyramids that share corners with three equivalent AlF6 octahedra, corners with two equivalent CaF7 pentagonal bipyramids, and an edgeedge with one AlF6 octahedra. The corner-sharing octahedra tilt angles range from 33–53°. There are a spread of Ca–F bond distances ranging from 2.26–2.41 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with three equivalent CaF7 pentagonal bipyramids and an edgeedge with one CaF7 pentagonal bipyramid. There are a spread of Al–F bond distances ranging from 1.80–1.84 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Al3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Al3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Al3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ca2+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaAlF5 by Materials Project

CaAlF5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded to seven F1- atoms to form distorted CaF7 pentagonal bipyramids that share corners with four equivalent AlF6 octahedra, edges with two equivalent AlF6 octahedra, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 1–37°. There are a spread of Ca–F bond distances ranging from 2.23–2.57 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent AlF6 octahedra, corners with four equivalent CaF7 pentagonal bipyramids, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 23°. There are a spread of Al–F bond distances ranging from 1.78–1.90 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Al3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Ca2+ and two equivalent Al3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaAl2F10 by Materials Project

CaAl2F10 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ca is bonded to seven F atoms to form distorted CaF7 pentagonal bipyramids that share corners with four equivalent AlF6 octahedra and edges with two equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 7–33°. There are a spread of Ca–F bond distances ranging from 2.25–2.63 Å. Al is bonded to six F atoms to form AlF6 octahedra that share corners with two equivalent AlF6 octahedra, corners with two equivalent CaF7 pentagonal bipyramids, and an edgeedge with one CaF7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 16–32°. There are a spread of Al–F bond distances ranging from 1.73–1.90 Å. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Al atom. In the second F site, F is bonded in a linear geometry to one Ca and one Al atom. In the third F site, F is bonded in a distorted bent 150 degrees geometry to one Ca and two equivalent Al atoms. In the fourth F site, F is bonded in a linear geometry to two equivalent Al atoms. In the fifth F site, F is bonded in a bent 120 degrees geometry to one Ca and one Al atom. In the sixth F site, F is bonded in a bent 150 degrees geometry to one Ca and one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaAl2F8 by Materials Project

CaAl2F8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.22–2.63 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six F1- atoms to form edge-sharing AlF6 octahedra. There are a spread of Al–F bond distances ranging from 1.74–1.95 Å. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form edge-sharing AlF6 octahedra. There is four shorter (1.83 Å) and two longer (1.88 Å) Al–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Al3+ atom. In the second F1- site, F1- is bonded in a distorted water-like geometry to one Ca2+ and two Al3+ atoms. In the third F1- site, F1- is bonded in a water-like geometry to two Al3+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one Al3+ atom.

36 MATERIALS SCIENCE↗