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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaAl2O4 by Materials Project

CaAl2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.50 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Al–O bond distances ranging from 1.93–2.01 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Al–O bond distances ranging from 1.91–1.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Al3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Al3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Al3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaAl2O4 by Materials Project

CaAl2O4 crystallizes in the monoclinic P2_1/c 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 O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–3.00 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.71 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is three shorter (1.77 Å) and one longer (1.79 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is three shorter (1.77 Å) and one longer (1.79 Å) Al–O bond length. In the third 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. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.79 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two Al3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and two Al3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and two Al3+ atoms. In the eighth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Ca2+ and two Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaAl2O4 by Materials Project

CaAl2O4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.34 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.75 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with ten AlO4 tetrahedra and an edgeedge with one AlO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.71 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with four AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There is three shorter (1.77 Å) and one longer (1.79 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with four AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–56°. There is two shorter (1.77 Å) and two longer (1.79 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 two equivalent CaO6 octahedra and corners with four AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–75°. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CaO6 octahedra, corners with four AlO4 tetrahedra, and an edgeedge with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There is three shorter (1.77 Å) and one longer (1.79 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 two equivalent CaO6 octahedra and corners with four AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–72°. There is one shorter (1.77 Å) and three longer (1.78 Å) Al–O bond length. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with four AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–66°. There is three shorter (1.77 Å) and one longer (1.78 Å) Al–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Al3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two Al3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and two Al3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two Al3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Ca2+ and two Al3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaAl2O4 by Materials Project

CaAl2O4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.51 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Al–O bond distances ranging from 1.90–2.01 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Al–O bond distances ranging from 1.89–1.92 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ca2+ and two Al3+ atoms to form distorted OCa3Al2 trigonal bipyramids that share corners with eleven OCa3Al2 trigonal bipyramids, corners with two equivalent OAl4 trigonal pyramids, edges with five OCa3Al2 trigonal bipyramids, an edgeedge with one OAl4 trigonal pyramid, and a faceface with one OCa3Al2 trigonal bipyramid. In the second O2- site, O2- is bonded to four Al3+ atoms to form OAl4 trigonal pyramids that share corners with eight OCa3Al2 trigonal bipyramids, corners with two equivalent OAl4 trigonal pyramids, edges with three OCaAl4 trigonal bipyramids, and edges with two equivalent OAl4 trigonal pyramids. In the third O2- site, O2- is bonded to three equivalent Ca2+ and two Al3+ atoms to form distorted OCa3Al2 trigonal bipyramids that share corners with nine OCa3Al2 trigonal bipyramids, corners with four equivalent OAl4 trigonal pyramids, edges with six OCa3Al2 trigonal bipyramids, and a faceface with one OCa3Al2 trigonal bipyramid. In the fourth O2- site, O2- is bonded to one Ca2+ and four Al3+ atoms to form distorted OCaAl4 trigonal bipyramids that share corners with six OCa3Al2 trigonal bipyramids, corners with two equivalent OAl4 trigonal pyramids, edges with seven OCa3Al2 trigonal bipyramids, and edges with two equivalent OAl4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaAl2O4 by Materials Project

CaAl2O4 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Ca–O bond lengths are 2.33 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with twelve AlO4 tetrahedra. There are three shorter (2.38 Å) and three longer (2.54 Å) Ca–O bond lengths. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.30 Å) and three longer (2.52 Å) Ca–O bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with four equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–72°. There is one shorter (1.77 Å) and three longer (1.78 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with four equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–65°. There are a spread of Al–O bond distances ranging from 1.77–1.79 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Al3+ atoms.

36 MATERIALS SCIENCE↗