Materials Data on La2TiO5 by Materials Project

Dataset · Thu Jul 23 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1192867· OSTI ID:1192867

La2TiO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 hexagonal pyramids that share corners with two equivalent LaO7 hexagonal pyramids, corners with three equivalent TiO5 trigonal bipyramids, edges with five LaO7 hexagonal pyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of La–O bond distances ranging from 2.39–2.58 Å. In the second La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 hexagonal pyramids that share corners with two equivalent LaO7 hexagonal pyramids, a cornercorner with one TiO5 trigonal bipyramid, edges with seven LaO7 hexagonal pyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of La–O bond distances ranging from 2.46–2.52 Å. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with four LaO7 hexagonal pyramids, corners with two equivalent TiO5 trigonal bipyramids, and edges with four LaO7 hexagonal pyramids. There are a spread of Ti–O bond distances ranging from 1.79–2.04 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to three La3+ and one Ti4+ atom to form a mixture of edge and corner-sharing OLa3Ti tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with twelve OLa3Ti tetrahedra and edges with three OLa4 tetrahedra. In the fifth O2- site, O2- is bonded to three La3+ and one Ti4+ atom to form distorted OLa3Ti tetrahedra that share corners with eight OLa3Ti tetrahedra and edges with three OLa4 tetrahedra.

• 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: 1192867
• Report Number(s): mp-18051
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
La-O-Ti
La2TiO5
crystal structure