Materials Data on LiCaTa2O6F by Materials Project

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

DOI:https://doi.org/10.17188/1207667· OSTI ID:1207667

LiCaTa2O6F crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Li1+ is bonded to six O2- and two equivalent F1- atoms to form distorted LiO6F2 hexagonal bipyramids that share edges with two equivalent LiO6F2 hexagonal bipyramids, edges with four equivalent CaO6F2 hexagonal bipyramids, and edges with six TaO6 octahedra. There are two shorter (2.67 Å) and four longer (2.68 Å) Li–O bond lengths. Both Li–F bond lengths are 2.22 Å. Ca2+ is bonded to six O2- and two equivalent F1- atoms to form distorted CaO6F2 hexagonal bipyramids that share edges with two equivalent CaO6F2 hexagonal bipyramids, edges with four equivalent LiO6F2 hexagonal bipyramids, and edges with six TaO6 octahedra. There are four shorter (2.61 Å) and two longer (2.62 Å) Ca–O bond lengths. Both Ca–F bond lengths are 2.31 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra, edges with two equivalent CaO6F2 hexagonal bipyramids, and edges with four equivalent LiO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–43°. There is two shorter (1.98 Å) and four longer (1.99 Å) Ta–O bond length. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra, edges with two equivalent LiO6F2 hexagonal bipyramids, and edges with four equivalent CaO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–46°. There is four shorter (1.98 Å) and two longer (1.99 Å) Ta–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ca2+, and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ta5+ atoms. F1- is bonded to two equivalent Li1+ and two equivalent Ca2+ atoms to form corner-sharing FLi2Ca2 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: 1207667
• Report Number(s): mp-39511
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca-F-Li-O-Ta
LiCaTa2O6F
crystal structure