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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba3Lu4O9 by Materials Project

Ba3Lu4O9 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 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.28 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.22 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra and faces with six LuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.98–3.36 Å. There are four inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.15 Å) and three longer (2.37 Å) Lu–O bond lengths. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with three equivalent LuO6 octahedra and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.17 Å) and three longer (2.24 Å) Lu–O bond lengths. In the third Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.16 Å) and three longer (2.35 Å) Lu–O bond lengths. In the fourth Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with three equivalent LuO6 octahedra and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.17 Å) and three longer (2.24 Å) Lu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two Lu3+ atoms to form a mixture of distorted face and corner-sharing OBa4Lu2 octahedra. The corner-sharing octahedra tilt angles range from 2–60°. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ba2+ and three Lu3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and three Lu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLu2O4 by Materials Project

BaLu2O4 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 2.71–2.92 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Lu–O bond distances ranging from 2.23–2.29 Å. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Lu–O bond distances ranging from 2.20–2.28 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 Lu3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent Lu3+ atoms to form distorted edge-sharing OBa2Lu3 square pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Lu3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Lu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Lu6O13 by Materials Project

Ba4Lu6O13 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.18 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.16 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.15 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.20 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.20 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.17 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.19 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.22 Å. There are twelve inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to five O2- atoms to form distorted LuO5 trigonal bipyramids that share a cornercorner with one LuO6 octahedra, corners with four LuO5 trigonal bipyramids, and edges with three LuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 9°. There are a spread of Lu–O bond distances ranging from 2.08–2.35 Å. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with four LuO6 octahedra and corners with two LuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Lu–O bond distances ranging from 2.13–2.42 Å. In the third Lu3+ site, Lu3+ is bonded to five O2- atoms to form LuO5 trigonal bipyramids that share a cornercorner with one LuO6 octahedra, corners with six LuO5 trigonal bipyramids, and an edgeedge with one LuO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 10°. There are a spread of Lu–O bond distances ranging from 2.09–2.28 Å. In the fourth Lu3+ site, Lu3+ is bonded to five O2- atoms to form LuO5 trigonal bipyramids that share a cornercorner with one LuO6 octahedra, corners with six LuO5 trigonal bipyramids, and an edgeedge with one LuO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 10°. There are a spread of Lu–O bond distances ranging from 2.09–2.29 Å. In the fifth Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with four LuO6 octahedra and corners with two LuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Lu–O bond distances ranging from 2.13–2.40 Å. In the sixth Lu3+ site, Lu3+ is bonded to five O2- atoms to form distorted LuO5 trigonal bipyramids that share a cornercorner with one LuO6 octahedra, corners with four LuO5 trigonal bipyramids, and edges with three LuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 7°. There are a spread of Lu–O bond distances ranging from 2.08–2.34 Å. In the seventh Lu3+ site, Lu3+ is bonded to five O2- atoms to form distorted LuO5 trigonal bipyramids that share a cornercorner with one LuO6 octahedra, corners with four LuO5 trigonal bipyramids, and edges with three LuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 7°. There are a spread of Lu–O bond distances ranging from 2.08–2.36 Å. In the eighth Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with four LuO6 octahedra and corners with two LuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Lu–O bond distances ranging from 2.13–2.42 Å. In the ninth Lu3+ site, Lu3+ is bonded to five O2- atoms to form LuO5 trigonal bipyramids that share a cornercorner with one LuO6 octahedra, corners with six LuO5 trigonal bipyramids, and an edgeedge with one LuO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 11°. There are a spread of Lu–O bond distances ranging from 2.09–2.29 Å. In the tenth Lu3+ site, Lu3+ is bonded to five O2- atoms to form LuO5 trigonal bipyramids that share a cornercorner with one LuO6 octahedra, corners with six LuO5 trigonal bipyramids, and an edgeedge with one LuO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 12°. There are a spread of Lu–O bond distances ranging from 2.09–2.30 Å. In the eleventh Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with four LuO6 octahedra and corners with two LuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Lu–O bond distances ranging from 2.13–2.43 Å. In the twelfth Lu3+ site, Lu3+ is bonded to five O2- atoms to form distorted LuO5 trigonal bipyramids that share a cornercorner with one LuO6 octahedra, corners with four LuO5 trigonal bipyramids, and edges with three LuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 7°. There are a spread of Lu–O bond distances ranging from 2.08–2.34 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Lu3+ atoms to form distorted edge-sharing OLu4 trigonal pyramids. In the second O2- site, O2- is bonded to four Lu3+ atoms to form distorted edge-sharing OLu4 trigonal pyramids. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Lu3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Lu3+ atoms. In the fifth O2- site, O2- is bonded to four Ba2+ and two Lu3+ atoms to form distorted OBa4Lu2 octahedra that share corners with two OBa4Lu2 octahedra, corners with two OBaLu3 tetrahedra, edges with two OBa4Lu2 octahedra, and faces with four OBa4Lu2 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Lu3+ atoms. In the seventh O2- site, O2- is bonded to one Ba2+ and three Lu3+ atoms to form distorted OBaLu3 tetrahedra that share corners with four OBa4Lu2 octahedra, corners with four OBaLu3 tetrahedra, and an edgeedge with one OBaLu3 tetrahedra. The corner-sharing octahedra tilt angles range from 26–70°. In the eighth O2- site, O2- is bonded to four Ba2+ and two Lu3+ atoms to form distorted OBa4Lu2 octahedra that share corners with two OBa4Lu2 octahedra, corners with two OBaLu3 tetrahedra, edges with two OBa4Lu2 octahedra, and faces with four OBa4Lu2 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. In the ninth O2- site, O2- is bonded to four Ba2+ and two Lu3+ atoms to form distorted OBa4Lu2 octahedra that share corners with two OBa4Lu2 octahedra, corners with two OBaLu3 tetrahedra, edges with two OBa4Lu2 octahedra, and faces with four OBa4Lu2 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the tenth O2- site, O2- is bonded to one Ba2+ and three Lu3+ atoms to form distorted OBaLu3 tetrahedra that share corners with four OBa4Lu2 octahedra, corners with four OBaLu3 tetrahedra, and an edgeedge with one OBaLu3 tetrahedra. The corner-sharing octahedra tilt angles range from 25–70°. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Lu3+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Lu3+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Lu3+ atoms. In the fourteenth O2- site, O2- is bonded to four Ba2+ and two Lu3+ atoms to form distorted OBa4Lu2 octahedra that share corners with two OBa4Lu2 octahedra, corners with two OBaLu3 tetrahedra, edges with two OBa4Lu2 octahedra, and faces with four OBa4Lu2 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. In the fifteenth O2- site, O2- is bonded to four Ba2+ and two Lu3+ atoms to form distorted OBa4Lu2 octahedra that share corners with two OBa4Lu2 octahedra, corners with two OBaLu3 tetrahedra, edges with two OBa4Lu2 octahedra, and faces with four OBa4Lu2 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Lu3+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Lu3+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Lu3+ atoms. In the nineteenth O2- site, O2- is bonded to one Ba2+ and three Lu3+ atoms to form distorted OBaLu3 tetrahedra that share corners with four OBa4Lu2 octahedra, corners with four OBaLu3 tetrahedra, and an edgeedge with one OBaLu3 tetrahedra. The corner-sharing octahedra tilt angles range from 26–69°. In the twentieth O2- site, O2- is bonded to four Ba2+ and two Lu3+ atoms to form distorted OBa4Lu2 octahedra that share corners with two OBa4Lu2 octahedra, corners with two OBaLu3 tetrahedra, edges with two OBa4Lu2 octahedra, and faces with four OBa4Lu2 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the twenty-first O2- site, O2- is bonded to four Ba2+ and two Lu3+ atoms to form distorted OBa4Lu2 octahedra that share corners with two OBa4Lu2 octahedra, corners with two OBaLu3 tetrahedra, edges with two OBa4Lu2 octahedra, and faces with four OBa4Lu2 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the twenty-second O2- site, O2- is bonded to one Ba2+ and three Lu3+ atoms to form distorted OBaLu3 tetrahedra that share corners with four OBa4Lu2 octahedra, corners with four OBaLu3 tetrahedra, and an edgeedge with one OBaLu3 tetrahedra. The corner-sharing octahedra tilt angles range from 25–70°. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Lu3+ atoms. In the twenty-fourth O2- site, O2- is bonded to four Ba2+ and two Lu3+ atoms to form distorted OBa4Lu2 octahedra that share corners with two OBa4Lu2 octahedra, corners with two OBaLu3 tetrahedra, edges with two OBa4Lu2 octahedra, and faces with four OBa4Lu2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Lu3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Lu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLu2O4 by Materials Project

BaLu2O4 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Cmcm 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 2.62–3.08 Å. Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–40°. There are a spread of Lu–O bond distances ranging from 2.17–2.40 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Lu3+ atoms to form a mixture of distorted edge and corner-sharing OBa2Lu4 octahedra. The corner-sharing octahedral tilt angles are 47°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Lu3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Lu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Lu6O13 by Materials Project

Ba4Lu6O13 crystallizes in the orthorhombic Iba2 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.19 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.17 Å. There are three inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to five O2- atoms to form distorted LuO5 trigonal bipyramids that share a cornercorner with one LuO6 octahedra, corners with four LuO5 trigonal bipyramids, and edges with three equivalent LuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 8°. There are a spread of Lu–O bond distances ranging from 2.08–2.35 Å. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with four equivalent LuO6 octahedra and corners with two LuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Lu–O bond distances ranging from 2.13–2.42 Å. In the third Lu3+ site, Lu3+ is bonded to five O2- atoms to form LuO5 trigonal bipyramids that share a cornercorner with one LuO6 octahedra, corners with six LuO5 trigonal bipyramids, and an edgeedge with one LuO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 11°. There are a spread of Lu–O bond distances ranging from 2.08–2.30 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Lu3+ atoms to form distorted edge-sharing OLu4 trigonal pyramids. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Lu3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Lu3+ atoms. In the fourth O2- site, O2- is bonded to four Ba2+ and two equivalent Lu3+ atoms to form distorted OBa4Lu2 octahedra that share corners with two equivalent OBa4Lu2 octahedra, corners with two equivalent OBaLu3 tetrahedra, edges with two equivalent OBa4Lu2 octahedra, and faces with four OBa4Lu2 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Lu3+ atoms. In the sixth O2- site, O2- is bonded to one Ba2+ and three equivalent Lu3+ atoms to form distorted OBaLu3 tetrahedra that share corners with four OBa4Lu2 octahedra, corners with four equivalent OBaLu3 tetrahedra, and an edgeedge with one OBaLu3 tetrahedra. The corner-sharing octahedra tilt angles range from 26–70°. In the seventh O2- site, O2- is bonded to four Ba2+ and two equivalent Lu3+ atoms to form distorted OBa4Lu2 octahedra that share corners with two equivalent OBa4Lu2 octahedra, corners with two equivalent OBaLu3 tetrahedra, edges with two equivalent OBa4Lu2 octahedra, and faces with four OBa4Lu2 octahedra. The corner-sharing octahedra tilt angles range from 3–4°.

36 MATERIALS SCIENCE↗