Materials Data on Ba4Lu6O13 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1691394· OSTI ID:1691394

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°.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1691394
• Report Number(s): mp-1178543
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-Lu-O
Ba4Lu6O13
crystal structure