Materials Data on LaY3Ti4O12 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1741679· OSTI ID:1741679

LaY3Ti4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.75 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.76 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.70 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.67 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–40°. There are a spread of Ti–O bond distances ranging from 2.03–2.08 Å. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–38°. There are a spread of Ti–O bond distances ranging from 2.03–2.07 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one La3+, two Y3+, and two Ti3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one La3+, two Y3+, and two Ti3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Y3+ and two Ti3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one La3+, two Y3+, and two Ti3+ atoms. In the fifth O2- site, O2- is bonded to one La3+, one Y3+, and two equivalent Ti3+ atoms to form distorted corner-sharing OLaYTi2 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted square co-planar geometry to one La3+, one Y3+, and two equivalent Ti3+ atoms. In the seventh O2- site, O2- is bonded to two Y3+ and two equivalent Ti3+ atoms to form distorted OY2Ti2 trigonal pyramids that share corners with two equivalent OLaYTi2 tetrahedra and corners with two equivalent OY2Ti2 trigonal pyramids. In the eighth O2- site, O2- is bonded to two Y3+ and two equivalent Ti3+ atoms to form distorted corner-sharing OY2Ti2 trigonal pyramids.

• 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: 1741679
• Report Number(s): mp-1222863
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
La-O-Ti-Y
LaY3Ti4O12
crystal structure