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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaNdGa3O7 by Materials Project

CaNdGa3O7 crystallizes in the monoclinic P2_1 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 2.42–3.08 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.91 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.86 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form distorted corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.88 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form distorted corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.89 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+, one Nd3+, and two Ga3+ atoms to form a mixture of distorted corner and edge-sharing OCaNdGa2 tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nd3+ and two Ga3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Nd3+, and two Ga3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Nd3+, and two Ga3+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Ca2+, one Nd3+, and one Ga3+ atom to form a mixture of distorted corner and edge-sharing OCa2NdGa tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Nd3+, and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaNdGaO4 by Materials Project

CaNdGaO4 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.74 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.30–2.74 Å. Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Ga–O bond distances ranging from 1.94–2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, two equivalent Nd3+, and one Ga3+ atom. In the second O2- site, O2- is bonded to two equivalent Ca2+, two equivalent Nd3+, and one Ga3+ atom to form distorted corner-sharing OCa2Nd2Ga square pyramids. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ca2+, two equivalent Nd3+, and two equivalent Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaNdGa3O7 by Materials Project

CaNdGa3O7 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 2.43–3.00 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.87 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. All Ga–O bond lengths are 1.85 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form distorted corner-sharing GaO4 trigonal pyramids. There is one shorter (1.82 Å) and three longer (1.87 Å) Ga–O bond length. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.81–1.88 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ga3+ atoms to form distorted OCa2Ga2 tetrahedra that share corners with four OCaNd2Ga tetrahedra and edges with two equivalent OCa2NdGa tetrahedra. In the second O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Ga3+ atoms to form a mixture of distorted corner and edge-sharing ONd2Ga2 tetrahedra. In the third O2- site, O2- is bonded to one Ca2+, two equivalent Nd3+, and one Ga3+ atom to form distorted OCaNd2Ga tetrahedra that share corners with six OCa2Ga2 tetrahedra and edges with two ONd2Ga2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Ca2+, one Nd3+, and one Ga3+ atom to form a mixture of distorted corner and edge-sharing OCa2NdGa tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Nd3+, and two Ga3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Nd3+, and two Ga3+ atoms.

36 MATERIALS SCIENCE↗