Materials Data on Ca4Zr3TaO12 by Materials Project

Abstract

Ca4Zr3TaO12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two 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 2.34–2.87 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 2.35–2.87 Å. There are three inequivalent Zr+3.67+ sites. In the first Zr+3.67+ site, Zr+3.67+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are two shorter (2.12 Å) and four longer (2.13 Å) Zr–O bond lengths. In the second Zr+3.67+ site, Zr+3.67+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent ZrO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 31–35°. There are two shorter (2.11 Å) and four longer (2.16 Å) Zr–O bond lengths. In the third Zr+3.67+ site, Zr+3.67+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 33–35°. There are a spread of Zr–O bond distances ranging from 2.11–2.16 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 31–33°. There are four shorter (2.04 Å) and two longer (2.05 Å) Ta–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Zr+3.67+ atoms to form distorted corner-sharing OCa2Zr2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Zr+3.67+, and one Ta5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Zr+3.67+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Zr+3.67+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Zr+3.67+, and one Ta5+ atom. In the sixth O2- site, O2- is bonded to two Ca2+, one Zr+3.67+, and one Ta5+ atom to form distorted corner-sharing OCa2ZrTa tetrahedra.