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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca2Al2O5 by Materials Project

Ca2Al2O5 crystallizes in the orthorhombic Ima2 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 2.33–2.81 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent AlO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Al–O bond distances ranging from 1.90–2.08 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent AlO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Al–O bond distances ranging from 1.76–1.81 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Al3+ atoms to form distorted OCa4Al2 octahedra that share corners with two equivalent OCa4Al2 octahedra, corners with four equivalent OCa2Al2 tetrahedra, edges with two equivalent OCa4Al2 octahedra, and faces with four equivalent OCa4Al2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Al3+ atoms to form distorted OCa2Al2 tetrahedra that share corners with eight equivalent OCa4Al2 octahedra and corners with two equivalent OCa2Al2 tetrahedra. The corner-sharing octahedra tilt angles range from 19–83°. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two Al3+ atoms.

36 MATERIALS SCIENCE↗
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 CaAl4O7 by Materials Project

CaAl4O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.45 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. There are a spread of Al–O bond distances ranging from 1.74–1.82 Å. In the second 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 1.75–1.81 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three 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 3-coordinate geometry to one Ca2+ and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent 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 Ca4Al6O13 by Materials Project

Ca4Al6O13 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are one shorter (2.37 Å) and three longer (2.47 Å) Ca–O bond lengths. Al3+ is bonded to four equivalent O2- atoms to form corner-sharing AlO4 tetrahedra. All Al–O bond lengths are 1.76 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a tetrahedral geometry to four equivalent Ca2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Al2O6 by Materials Project

Ca3Al2O6 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one calcium molecule and one Ca4Al3O9 framework. In the Ca4Al3O9 framework, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.30 Å) and six longer (2.78 Å) Ca–O bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in an octahedral geometry to six O2- atoms. There is two shorter (1.79 Å) and four longer (2.01 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Al–O bond lengths are 1.82 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and one Al3+ atom to form a mixture of distorted corner and edge-sharing OCa4Al square pyramids. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two Al3+ atoms.

36 MATERIALS SCIENCE↗