Materials Data on Li2TiCuO4 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1290842· OSTI ID:1290842

Li2TiCuO4 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to six O2- atoms. There are four shorter (1.99 Å) and two longer (2.68 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 two equivalent CuO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are four shorter (2.02 Å) and two longer (2.32 Å) Li–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There is four shorter (1.99 Å) and two longer (2.00 Å) Ti–O bond length. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent CuO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are four shorter (2.02 Å) and two longer (2.37 Å) Cu–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, one Ti4+, and two equivalent Cu2+ atoms. There are two shorter (2.02 Å) and one longer (2.68 Å) O–Li bond lengths. In the second O2- site, O2- is bonded to three Li1+, two equivalent Ti4+, and one Cu2+ atom to form a mixture of edge and corner-sharing OLi3Ti2Cu octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, one Ti4+, and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded to three Li1+, two equivalent Ti4+, and one Cu2+ atom to form a mixture of edge and corner-sharing OLi3Ti2Cu octahedra. The corner-sharing octahedra tilt angles range from 0–2°. The O–Li bond length is 2.32 Å. The O–Cu bond length is 2.37 Å. In the fifth O2- site, O2- is bonded to three Li1+, two equivalent Ti4+, and one Cu2+ atom to form a mixture of edge and corner-sharing OLi3Ti2Cu octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (1.99 Å) and one longer (2.32 Å) O–Li bond lengths. Both O–Ti bond lengths are 1.99 Å. The O–Cu bond length is 2.37 Å. In the sixth O2- site, O2- is bonded to three Li1+, two equivalent Ti4+, and one Cu2+ atom to form a mixture of edge and corner-sharing OLi3Ti2Cu octahedra. The corner-sharing octahedra tilt angles range from 0–2°. Both O–Li bond lengths are 1.99 Å. Both O–Ti bond lengths are 1.99 Å.

• 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: 1290842
• Report Number(s): mp-757583
• Country of Publication: United States
• Language: English

Related Subjects

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