Materials Data on Ca4ZrTi3(GeO5)4 by Materials Project

Abstract

Ca4ZrTi3(GeO5)4 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 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.66 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.62 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Zr–O bond distances ranging from 2.05–2.15 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Ti–O bond distances ranging from 1.91–2.05 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one TiO6 octahedra, and corners with four GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–40°. There are a spread of Ti–O bond distances ranging from 1.88–2.08 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There is three shorter (1.77 Å) and one longer (1.78 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. There is three shorter (1.77 Å) and one longer (1.78 Å) Ge–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Zr4+, and one Ge4+ atom. In the second O2- site, O2- is bonded to two Ca2+, one Ti4+, and one Ge4+ atom to form distorted corner-sharing OCa2TiGe tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Ti4+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded to two equivalent Ca2+, one Ti4+, and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OCa2TiGe tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Zr4+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Zr4+, and one Ti4+ atom.