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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Lu3Ga5O12 by Materials Project

Lu3Ga5O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Lu3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.32 Å) and four longer (2.40 Å) Lu–O bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six equivalent O2- atoms to form corner-sharing GaO6 octahedra. All Ga–O bond lengths are 2.01 Å. In the second Ga3+ site, Ga3+ is bonded to four equivalent O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. All Ga–O bond lengths are 1.86 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Lu3+ and two Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuGaO3 by Materials Project

LuGaO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent O2- atoms to form distorted LuO6 octahedra that share corners with six equivalent GaO5 trigonal bipyramids and edges with six equivalent LuO6 octahedra. All Lu–O bond lengths are 2.23 Å. Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share corners with six equivalent LuO6 octahedra and corners with six equivalent GaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There is two shorter (1.92 Å) and three longer (2.00 Å) Ga–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Lu3+ and one Ga3+ atom to form a mixture of edge and corner-sharing OLu3Ga tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuGaO3 by Materials Project

LuGaO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.18–2.71 Å. Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 38–41°. There are two shorter (1.99 Å) and four longer (2.02 Å) Ga–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Lu3+ and two equivalent Ga3+ atoms to form distorted corner-sharing OLu2Ga2 trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Lu3+ and two equivalent Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuGaO3 by Materials Project

LuGaO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.23–2.47 Å. In the second Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share corners with three equivalent GaO5 trigonal bipyramids and edges with three equivalent GaO5 trigonal bipyramids. There are a spread of Lu–O bond distances ranging from 2.23–2.35 Å. Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share a cornercorner with one LuO7 pentagonal bipyramid, corners with six equivalent GaO5 trigonal bipyramids, and an edgeedge with one LuO7 pentagonal bipyramid. There are a spread of Ga–O bond distances ranging from 1.91–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Lu3+ and one Ga3+ atom to form OLu3Ga tetrahedra that share corners with ten OLu3Ga tetrahedra, corners with two equivalent OLuGa3 trigonal pyramids, edges with three equivalent OLu3Ga tetrahedra, and edges with two equivalent OLuGa3 trigonal pyramids. In the second O2- site, O2- is bonded to three Lu3+ and one Ga3+ atom to form distorted OLu3Ga tetrahedra that share corners with ten OLu3Ga tetrahedra, corners with four equivalent OLuGa3 trigonal pyramids, edges with three equivalent OLu3Ga tetrahedra, and an edgeedge with one OLuGa3 trigonal pyramid. In the third O2- site, O2- is bonded to one Lu3+ and three equivalent Ga3+ atoms to form distorted OLuGa3 trigonal pyramids that share corners with six equivalent OLu3Ga tetrahedra, corners with six OLuGa3 trigonal pyramids, and edges with three equivalent OLu3Ga tetrahedra. In the fourth O2- site, O2- is bonded to one Lu3+ and three equivalent Ga3+ atoms to form OLuGa3 trigonal pyramids that share corners with six equivalent OLu3Ga tetrahedra, corners with six equivalent OLuGa3 trigonal pyramids, and edges with three equivalent OLu3Ga tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2Ga2O5 by Materials Project

Lu2Ga2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Lu–O bond lengths are 2.50 Å. In the second Lu3+ site, Lu3+ is bonded to twelve O2- atoms to form LuO12 cuboctahedra that share corners with four equivalent LuO12 cuboctahedra, faces with four equivalent LuO12 cuboctahedra, and faces with eight equivalent GaO5 square pyramids. There are eight shorter (2.64 Å) and four longer (2.75 Å) Lu–O bond lengths. Ga2+ is bonded to five O2- atoms to form GaO5 square pyramids that share corners with five equivalent GaO5 square pyramids and faces with four equivalent LuO12 cuboctahedra. There is four shorter (1.96 Å) and one longer (2.01 Å) Ga–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Lu3+ and two equivalent Ga2+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Lu3+ and two equivalent Ga2+ atoms.

36 MATERIALS SCIENCE↗