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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on YGaO3 by Materials Project

YGaO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.51 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with three equivalent GaO5 trigonal bipyramids and edges with three equivalent GaO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.30–2.39 Å. Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share a cornercorner with one YO7 pentagonal bipyramid, corners with six equivalent GaO5 trigonal bipyramids, and an edgeedge with one YO7 pentagonal bipyramid. There are a spread of Ga–O bond distances ranging from 1.90–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three equivalent Ga3+ atoms to form distorted OYGa3 trigonal pyramids that share corners with six equivalent OY3Ga tetrahedra, corners with six OYGa3 trigonal pyramids, and edges with three equivalent OY3Ga tetrahedra. In the second O2- site, O2- is bonded to one Y3+ and three equivalent Ga3+ atoms to form OYGa3 trigonal pyramids that share corners with six equivalent OY3Ga tetrahedra, corners with six equivalent OYGa3 trigonal pyramids, and edges with three equivalent OY3Ga tetrahedra. In the third O2- site, O2- is bonded to three Y3+ and one Ga3+ atom to form distorted OY3Ga tetrahedra that share corners with ten OY3Ga tetrahedra, corners with four equivalent OYGa3 trigonal pyramids, edges with three equivalent OY3Ga tetrahedra, and an edgeedge with one OYGa3 trigonal pyramid. In the fourth O2- site, O2- is bonded to three Y3+ and one Ga3+ atom to form OY3Ga tetrahedra that share corners with ten OY3Ga tetrahedra, corners with two equivalent OYGa3 trigonal pyramids, edges with three equivalent OY3Ga tetrahedra, and edges with two equivalent OYGa3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Ga5O12 by Materials Project

Y3Ga5O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Y3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.36 Å) and four longer (2.46 Å) Y–O bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four equivalent O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. All Ga–O bond lengths are 1.87 Å. In the second Ga3+ site, Ga3+ is bonded to six equivalent O2- atoms to form corner-sharing GaO6 octahedra. All Ga–O bond lengths are 2.02 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3GaO6 by Materials Project

Y3GaO6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.21–2.60 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one GaO4 tetrahedra, edges with two equivalent YO7 pentagonal bipyramids, and an edgeedge with one GaO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.28–2.45 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one YO7 pentagonal bipyramid and an edgeedge with one YO7 pentagonal bipyramid. There is one shorter (1.86 Å) and three longer (1.89 Å) Ga–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with six OY4 tetrahedra, corners with six equivalent OY3Ga trigonal pyramids, edges with three equivalent OY4 tetrahedra, and an edgeedge with one OY3Ga trigonal pyramid. In the second O2- site, O2- is bonded to three Y3+ and one Ga3+ atom to form distorted OY3Ga tetrahedra that share corners with eight equivalent OY4 tetrahedra, corners with four equivalent OY3Ga trigonal pyramids, and edges with two equivalent OY3Ga trigonal pyramids. In the third O2- site, O2- is bonded to three Y3+ and one Ga3+ atom to form distorted OY3Ga trigonal pyramids that share corners with eight OY4 tetrahedra, corners with two equivalent OY3Ga trigonal pyramids, edges with two OY4 tetrahedra, and an edgeedge with one OY3Ga trigonal pyramid. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Y3+ and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4Ga2O9 by Materials Project

Y4Ga2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with three equivalent GaO4 tetrahedra, corners with two equivalent GaO4 trigonal pyramids, and edges with two equivalent YO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.21–2.38 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.85 Å. In the third Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.70 Å. In the fourth Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one GaO4 tetrahedra, corners with two equivalent GaO4 trigonal pyramids, edges with two equivalent YO6 octahedra, an edgeedge with one GaO4 tetrahedra, and an edgeedge with one GaO4 trigonal pyramid. There are a spread of Y–O bond distances ranging from 2.28–2.54 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three equivalent YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, a cornercorner with one GaO4 trigonal pyramid, and an edgeedge with one YO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Ga–O bond distances ranging from 1.83–1.88 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 trigonal pyramids that share corners with two equivalent YO6 octahedra, corners with two equivalent YO7 pentagonal bipyramids, a cornercorner with one GaO4 tetrahedra, and an edgeedge with one YO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of Ga–O bond distances ranging from 1.83–1.89 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Ga3+ atom. In the second O2- site, O2- is bonded to two Y3+ and two Ga3+ atoms to form a mixture of corner and edge-sharing OY2Ga2 tetrahedra. In the third O2- site, O2- is bonded to four Y3+ atoms to form a mixture of corner and edge-sharing OY4 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Ga3+ atom. In the fifth O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with five OY2Ga2 tetrahedra and edges with two OY4 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Ga3+ atom. In the seventh O2- site, O2- is bonded to three Y3+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing OY3Ga tetrahedra. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Y3+ and one Ga3+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to two Y3+ and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4Ga2O9 by Materials Project

Y4Ga2O9 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.61 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.73 Å. Ga3+ is bonded to five O2- atoms to form corner-sharing GaO5 trigonal bipyramids. There are a spread of Ga–O bond distances ranging from 1.91–2.13 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with eight OY3Ga tetrahedra, corners with four equivalent OY4Ga trigonal bipyramids, edges with two equivalent OY3Ga tetrahedra, and edges with two equivalent OY4Ga trigonal bipyramids. In the third O2- site, O2- is bonded to four Y3+ and one Ga3+ atom to form distorted OY4Ga trigonal bipyramids that share corners with ten OY4 tetrahedra, edges with four OY4 tetrahedra, and edges with two equivalent OY4Ga trigonal bipyramids. In the fourth O2- site, O2- is bonded to three Y3+ and one Ga3+ atom to form OY3Ga tetrahedra that share corners with four OY4 tetrahedra, corners with five equivalent OY4Ga trigonal bipyramids, edges with three OY4 tetrahedra, and an edgeedge with one OY4Ga trigonal bipyramid. In the fifth O2- site, O2- is bonded to three Y3+ and one Ga3+ atom to form distorted OY3Ga tetrahedra that share corners with eight OY4 tetrahedra, corners with three equivalent OY4Ga trigonal bipyramids, an edgeedge with one OY3Ga tetrahedra, and edges with two equivalent OY4Ga trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4Ga2O9 by Materials Project

Y4Ga2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.68 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with three equivalent GaO4 tetrahedra, corners with two equivalent GaO4 trigonal pyramids, and edges with two equivalent YO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.21–2.39 Å. In the third Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one GaO4 tetrahedra, corners with two equivalent GaO4 trigonal pyramids, edges with two equivalent YO6 octahedra, an edgeedge with one GaO4 tetrahedra, and an edgeedge with one GaO4 trigonal pyramid. There are a spread of Y–O bond distances ranging from 2.26–2.50 Å. In the fourth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.73 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three equivalent YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, a cornercorner with one GaO4 trigonal pyramid, and an edgeedge with one YO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 57–65°. There are a spread of Ga–O bond distances ranging from 1.83–1.90 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 trigonal pyramids that share corners with two equivalent YO6 octahedra, corners with two equivalent YO7 pentagonal bipyramids, a cornercorner with one GaO4 tetrahedra, and an edgeedge with one YO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 45–64°. There are a spread of Ga–O bond distances ranging from 1.84–1.89 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Ga3+ atom. In the second O2- site, O2- is bonded to three Y3+ and one Ga3+ atom to form distorted OY3Ga tetrahedra that share corners with seven OY3Ga tetrahedra, a cornercorner with one OY3Ga trigonal pyramid, an edgeedge with one OY2Ga2 tetrahedra, and an edgeedge with one OY3Ga trigonal pyramid. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Y3+ and one Ga3+ atom. In the fifth O2- site, O2- is bonded to three Y3+ and one Ga3+ atom to form distorted OY3Ga tetrahedra that share corners with eight OY3Ga tetrahedra, an edgeedge with one OY2Ga2 tetrahedra, and an edgeedge with one OY3Ga trigonal pyramid. In the sixth O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with eight OY3Ga tetrahedra, corners with four equivalent OY3Ga trigonal pyramids, and edges with three OY4 tetrahedra. In the seventh O2- site, O2- is bonded to two Y3+ and two Ga3+ atoms to form a mixture of distorted corner and edge-sharing OY2Ga2 tetrahedra. In the eighth O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with eight OY3Ga tetrahedra, a cornercorner with one OY3Ga trigonal pyramid, edges with two OY4 tetrahedra, and an edgeedge with one OY3Ga trigonal pyramid. In the ninth O2- site, O2- is bonded to three Y3+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing OY3Ga trigonal pyramids.

36 MATERIALS SCIENCE↗