Materials Data on LiCa2Ta3O10 by Materials Project

Abstract

LiCa2Ta3O10 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form distorted corner-sharing LiO4 trigonal pyramids. All Li–O bond lengths are 2.16 Å. Ca2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ca–O bond distances ranging from 2.50–3.03 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 1.97 Å. In the second Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.80–2.31 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ca2+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to four equivalent Ca2+ 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. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ta5+ atoms.