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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KAlO by Materials Project

KAlO crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to four O atoms. There are a spread of K–O bond distances ranging from 2.90–3.18 Å. In the second K site, K is bonded in a 2-coordinate geometry to two O atoms. There are one shorter (2.87 Å) and one longer (3.00 Å) K–O bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a water-like geometry to two O atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) Al–O bond length. In the second Al site, Al is bonded in a water-like geometry to two O atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) Al–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to three K and two Al atoms. In the second O site, O is bonded in a 2-coordinate geometry to three K and two Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KAlO2 by Materials Project

KAlO2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.72–2.83 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.21 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. All Al–O bond lengths are 1.78 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is one shorter (1.77 Å) and three longer (1.78 Å) Al–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four K1+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent K1+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and two Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KAl11O17 by Materials Project

KAl11O17 is beta indium sulfide-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.27 Å. There are seven inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.06 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. There is three shorter (1.91 Å) and three longer (1.92 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six equivalent AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There is one shorter (1.71 Å) and three longer (1.80 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There is three shorter (1.82 Å) and one longer (1.83 Å) Al–O bond length. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six equivalent AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There is one shorter (1.72 Å) and three longer (1.79 Å) Al–O bond length. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There is three shorter (1.82 Å) and one longer (1.84 Å) Al–O bond length. In the seventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.05 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Al3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to three equivalent K1+ and two Al3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the ninth O2- site, O2- is bonded in a distorted tetrahedral geometry to one K1+ and three equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K6Al32O51 by Materials Project

K6Al32O51 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 1-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.70–3.11 Å. In the second K site, K is bonded in a 5-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.52–3.08 Å. In the third K site, K is bonded in a 1-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.69–3.11 Å. In the fourth K site, K is bonded in a 5-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.52–3.08 Å. There are nineteen inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.94 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.03 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.03 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.02 Å. In the fifth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.95 Å. In the sixth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–59°. There is three shorter (1.81 Å) and one longer (1.85 Å) Al–O bond length. In the seventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–54°. There is three shorter (1.77 Å) and one longer (1.78 Å) Al–O bond length. In the eighth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–55°. There is one shorter (1.76 Å) and three longer (1.80 Å) Al–O bond length. In the ninth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–58°. There is one shorter (1.78 Å) and three longer (1.83 Å) Al–O bond length. In the tenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.74–2.10 Å. In the eleventh Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.74–2.10 Å. In the twelfth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.03 Å. In the thirteenth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Al–O bond distances ranging from 1.80–1.94 Å. In the fourteenth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–59°. There is one shorter (1.79 Å) and three longer (1.83 Å) Al–O bond length. In the fifteenth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–55°. There is one shorter (1.67 Å) and three longer (1.82 Å) Al–O bond length. In the sixteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.05 Å. In the seventeenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.74–2.11 Å. In the eighteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.02 Å. In the nineteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.05 Å. There are thirty inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one K and three Al atoms. In the second O site, O is bonded in a 3-coordinate geometry to one K and three Al atoms. In the third O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the sixth O site, O is bonded in a distorted tetrahedral geometry to one K and three Al atoms. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the eighth O site, O is bonded in a distorted tetrahedral geometry to one K and three Al atoms. In the ninth O site, O is bonded in a linear geometry to two Al atoms. In the tenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the eleventh O site, O is bonded in a 4-coordinate geometry to one K and three Al atoms. In the twelfth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the thirteenth O site, O is bonded in a 3-coordinate geometry to one K and three Al atoms. In the fourteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the fifteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one K and two Al atoms. In the sixteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the seventeenth O site, O is bonded in a 3-coordinate geometry to one K and three Al atoms. In the eighteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the nineteenth O site, O is bonded in a 4-coordinate geometry to one K and three Al atoms. In the twentieth O site, O is bonded in a single-bond geometry to six K and one Al atom. In the twenty-first O site, O is bonded in a distorted tetrahedral geometry to one K and three Al atoms. In the twenty-second O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the twenty-third O site, O is bonded in a 3-coordinate geometry to one K and three Al atoms. In the twenty-fourth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the twenty-fifth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the twenty-sixth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the twenty-seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one K and two equivalent Al atoms. In the twenty-eighth O site, O is bonded in a distorted tetrahedral geometry to one K and three Al atoms. In the twenty-ninth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the thirtieth O site, O is bonded in a 4-coordinate geometry to one K and three Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3AlO3 by Materials Project

K3AlO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.57–2.87 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.20 Å. In the third K1+ site, K1+ is bonded to four equivalent O2- atoms to form distorted KO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and edges with two equivalent KO4 tetrahedra. There are two shorter (2.77 Å) and two longer (2.80 Å) K–O bond lengths. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent KO4 tetrahedra and an edgeedge with one AlO4 tetrahedra. There is two shorter (1.77 Å) and two longer (1.85 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to six K1+ and one Al3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KAlO3 by Materials Project

KAlO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to twelve equivalent O atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. All K–O bond lengths are 2.73 Å. Al is bonded to six equivalent O atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–O bond lengths are 1.93 Å. O is bonded in a distorted linear geometry to four equivalent K and two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Al2O7 by Materials Project

K2Al2O7 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.83–3.36 Å. Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There is two shorter (1.72 Å) and two longer (1.86 Å) Al–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to four equivalent K and one Al atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent K and one Al atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent K and one Al atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent K and two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KAlO2 by Materials Project

KAlO2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve equivalent O2- atoms. All K–O bond lengths are 3.34 Å. Al3+ is bonded to four equivalent O2- atoms to form corner-sharing AlO4 tetrahedra. All Al–O bond lengths are 1.74 Å. O2- is bonded in a linear geometry to six equivalent K1+ and two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗