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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaNdAlO4 by Materials Project

CaNdAlO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.64 Å. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.64 Å. Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Al–O bond distances ranging from 1.86–2.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+, four equivalent Nd3+, and one Al3+ atom to form distorted OCaNd4Al octahedra that share corners with seventeen OCa2Nd2Al2 octahedra, edges with eight OCaNd4Al octahedra, and faces with four equivalent OCa2Nd2Al2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the second O2- site, O2- is bonded to four equivalent Ca2+, one Nd3+, and one Al3+ atom to form distorted OCa4NdAl octahedra that share corners with seventeen OCa2Nd2Al2 octahedra, edges with eight OCaNd4Al octahedra, and faces with four equivalent OCa2Nd2Al2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the third O2- site, O2- is bonded to two equivalent Ca2+, two equivalent Nd3+, and two equivalent Al3+ atoms to form a mixture of distorted edge, face, and corner-sharing OCa2Nd2Al2 octahedra. The corner-sharing octahedra tilt angles range from 9–55°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaNdAl3O7 by Materials Project

CaNdAl3O7 crystallizes in the orthorhombic Cmm2 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 2.44–2.95 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.85 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.77 Å) Al–O bond length. 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 1.74–1.78 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. All Al–O bond lengths are 1.77 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Al3+ atoms to form distorted OCa2Al2 tetrahedra that share corners with four OCaNd2Al tetrahedra and edges with two equivalent OCa2NdAl tetrahedra. In the second O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Al3+ atoms to form a mixture of distorted corner and edge-sharing ONd2Al2 tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Nd3+, and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Nd3+, and two Al3+ atoms. In the fifth O2- site, O2- is bonded to one Ca2+, two equivalent Nd3+, and one Al3+ atom to form distorted OCaNd2Al tetrahedra that share corners with six OCa2Al2 tetrahedra and edges with two ONd2Al2 tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Ca2+, one Nd3+, and one Al3+ atom to form a mixture of distorted corner and edge-sharing OCa2NdAl tetrahedra.

36 MATERIALS SCIENCE↗