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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba3Y4O9 by Materials Project

Ba3Y4O9 is Orthorhombic Perovskite-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted trigonal planar geometry to three equivalent O2- atoms. All Ba–O bond lengths are 2.68 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.77 Å) and three longer (2.81 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.78 Å) and three longer (2.81 Å) Ba–O bond lengths. There are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form corner-sharing YO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are three shorter (2.25 Å) and three longer (2.31 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.23 Å) and three longer (2.44 Å) Y–O bond lengths. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form corner-sharing YO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are three shorter (2.25 Å) and three longer (2.32 Å) Y–O bond lengths. In the fourth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.23 Å) and three longer (2.46 Å) Y–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Y3+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ba2+ and three Y3+ atoms. In the third O2- site, O2- is bonded to three Ba2+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing OBa3Y2 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaY2O4 by Materials Project

BaY2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–2.96 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Y–O bond distances ranging from 2.28–2.37 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Y3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent Y3+ atoms to form distorted edge-sharing OBa2Y3 square pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Y3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Y2O6 by Materials Project

Ba3Y2O6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.09 Å. In the second Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with two equivalent BaO6 octahedra, edges with three equivalent BaO6 octahedra, and edges with six YO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ba–O bond distances ranging from 2.63–2.83 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.00 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with three YO6 octahedra, edges with three YO6 octahedra, and edges with four equivalent BaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Y–O bond distances ranging from 2.13–2.89 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with four YO6 octahedra, edges with two equivalent BaO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Y–O bond distances ranging from 2.21–2.53 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Y3+ atoms to form OBa2Y4 octahedra that share corners with four equivalent OBa2Y4 octahedra, edges with four OBa2Y4 octahedra, and edges with four equivalent OBa4Y trigonal bipyramids. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Y3+ atoms to form OBa4Y2 octahedra that share corners with four equivalent OBa4Y trigonal bipyramids, edges with six OBa2Y4 octahedra, edges with four equivalent OBa2Y2 tetrahedra, and edges with two equivalent OBa4Y trigonal bipyramids. In the third O2- site, O2- is bonded to two Ba2+ and two equivalent Y3+ atoms to form distorted OBa2Y2 tetrahedra that share corners with four equivalent OBa2Y4 octahedra, corners with two equivalent OBa2Y2 tetrahedra, corners with two equivalent OBa4Y trigonal bipyramids, and edges with three OBa2Y4 octahedra. The corner-sharing octahedra tilt angles range from 13–22°. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Y3+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Y3+ atom. In the sixth O2- site, O2- is bonded to two Ba2+ and four Y3+ atoms to form OBa2Y4 octahedra that share corners with two equivalent OBa2Y4 octahedra, corners with four equivalent OBa2Y2 tetrahedra, edges with five OBa2Y4 octahedra, an edgeedge with one OBa2Y2 tetrahedra, and edges with two equivalent OBa4Y trigonal bipyramids. The corner-sharing octahedral tilt angles are 1°. In the seventh O2- site, O2- is bonded to four Ba2+ and one Y3+ atom to form distorted OBa4Y trigonal bipyramids that share corners with two equivalent OBa4Y2 octahedra, corners with two equivalent OBa2Y2 tetrahedra, edges with five OBa2Y4 octahedra, and edges with two equivalent OBa4Y trigonal bipyramids. The corner-sharing octahedral tilt angles are 16°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Y2O7 by Materials Project

Ba4Y2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.39 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.57–3.11 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.18 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–2.98 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.54–2.93 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.39 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to four O2- atoms to form corner-sharing YO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.10–2.20 Å. In the second Y3+ site, Y3+ is bonded to four O2- atoms to form YO4 trigonal pyramids that share a cornercorner with one YO4 tetrahedra and a cornercorner with one YO5 trigonal bipyramid. There are a spread of Y–O bond distances ranging from 2.11–2.23 Å. In the third Y3+ site, Y3+ is bonded to five O2- atoms to form YO5 trigonal bipyramids that share a cornercorner with one YO5 trigonal bipyramid and a cornercorner with one YO4 trigonal pyramid. There are a spread of Y–O bond distances ranging from 2.16–2.55 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two equivalent Y3+ atoms to form distorted OBa4Y2 octahedra that share corners with four equivalent OBa3Y tetrahedra and faces with two equivalent OBa4Y2 octahedra. In the second O2- site, O2- is bonded to three Ba2+ and one Y3+ atom to form distorted corner-sharing OBa3Y trigonal pyramids. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Ba2+ and one Y3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Y3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Y3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Y3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Y3+ atom. In the eighth O2- site, O2- is bonded to four Ba2+ and two Y3+ atoms to form distorted OBa4Y2 octahedra that share edges with two equivalent OBa3Y tetrahedra and a faceface with one OBa4Y2 octahedra. In the ninth O2- site, O2- is bonded to three Ba2+ and one Y3+ atom to form OBa3Y tetrahedra that share corners with two equivalent OBa4Y2 octahedra, corners with two equivalent OBa3Y tetrahedra, and edges with two equivalent OBa4Y2 octahedra. The corner-sharing octahedra tilt angles range from 39–67°. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Y3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Y2O6 by Materials Project

Ba3Y2O6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.56–3.14 Å. In the second Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ba–O bond lengths are 2.85 Å. Y3+ is bonded to five O2- atoms to form corner-sharing YO5 square pyramids. There are one shorter (2.13 Å) and four longer (2.25 Å) Y–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Y3+ atoms. In the second O2- site, O2- is bonded to five equivalent Ba2+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing OBa5Y octahedra. The corner-sharing octahedral tilt angles are 13°.

36 MATERIALS SCIENCE↗