Materials Data on Li2TiCuO4 by Materials Project

Dataset · Mon May 04 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1289509· OSTI ID:1289509

Li2TiCuO4 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with two equivalent CuO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–17°. There are four shorter (2.13 Å) and two longer (2.16 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six equivalent TiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are four shorter (2.10 Å) and two longer (2.62 Å) Li–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are four shorter (1.99 Å) and two longer (2.02 Å) Ti–O bond lengths. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CuO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–17°. There are four shorter (1.99 Å) and two longer (2.47 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Ti4+, and two equivalent Cu2+ atoms to form a mixture of distorted edge and corner-sharing OLi3TiCu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Ti4+, and one Cu2+ atom to form distorted OLi3Ti2Cu octahedra that share corners with six equivalent OLi3Ti2Cu octahedra and edges with twelve OLi3TiCu2 octahedra. The corner-sharing octahedral tilt angles are 0°.

• 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: 1289509
• Report Number(s): mp-754664
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-Li-O-Ti
Li2TiCuO4
crystal structure