Materials Data on LiCa3Zr3TaO12 by Materials Project

Abstract

LiCa3Zr3TaO12 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with two equivalent ZrO6 octahedra, corners with two equivalent TaO6 octahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one ZrO6 octahedra, and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 54–74°. There are a spread of Li–O bond distances ranging from 2.03–2.18 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.95 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.94 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.90 Å. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one TaO6 octahedra and corners with five equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 33–37°. There are a spread of Zr–O bond distances ranging from 2.10–2.17 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one ZrO6 octahedra, corners with five equivalent TaO6 octahedra, corners with two equivalent LiO4 trigonal pyramids, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 29–42°. There are a spread of Zr–O bond distances ranging from 2.03–2.30 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 34–37°. There are a spread of Zr–O bond distances ranging from 2.10–2.14 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six ZrO6 octahedra, corners with two equivalent LiO4 trigonal pyramids, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 29–42°. There are a spread of Ta–O bond distances ranging from 1.92–2.17 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ca2+, one Zr4+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ca2+, one Zr4+, and one Ta5+ atom. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two Zr4+ atoms to form distorted corner-sharing OCa2Zr2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Li1+, one Zr4+, and one Ta5+ atom to form distorted OLi2ZrTa trigonal pyramids that share corners with four OCa2ZrTa tetrahedra and corners with two equivalent OLi2ZrTa trigonal pyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Zr4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Zr4+, and one Ta5+ atom. In the seventh O2- site, O2- is bonded to two Ca2+, one Zr4+, and one Ta5+ atom to form distorted OCa2ZrTa tetrahedra that share corners with four OCa2Zr2 tetrahedra, corners with two equivalent OLi2ZrTa trigonal pyramids, and an edgeedge with one OCa2ZrTa tetrahedra. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Zr4+ atoms. In the ninth O2- site, O2- is bonded to two Ca2+ and two Zr4+ atoms to form distorted OCa2Zr2 tetrahedra that share corners with six OCa2Zr2 tetrahedra and a cornercorner with one OLi2ZrTa trigonal pyramid. In the tenth O2- site, O2- is bonded to two Ca2+, one Zr4+, and one Ta5+ atom to form distorted OCa2ZrTa tetrahedra that share corners with four OCa2Zr2 tetrahedra, a cornercorner with one OLi2ZrTa trigonal pyramid, and an edgeedge with one OCa2ZrTa tetrahedra. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Zr4+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Zr4+ atoms.