DOI: 10.17188/1741136
title: Materials Data on Ca5Zr4Ti(GeO5)5 by Materials Project

description: Ca5Zr4Ti(GeO5)5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.14–2.78 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.12–2.78 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.12–2.87 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.12–2.87 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.15–2.88 Å. There are five inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two ZrO6 octahedra and corners with four GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Zr–O bond distances ranging from 1.84–2.34 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent ZrO6 octahedra and corners with four GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Zr–O bond distances ranging from 1.84–2.34 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Zr–O bond distances ranging from 1.93–2.42 Å. In the fourth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 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 36–41°. There are a spread of Zr–O bond distances ranging from 1.92–2.42 Å. In the fifth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two ZrO6 octahedra and corners with four GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Zr–O bond distances ranging from 1.93–2.38 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two ZrO6 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 1.75–2.25 Å. There are five inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form distorted GeO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Ge–O bond distances ranging from 1.64–1.93 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form distorted GeO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Ge–O bond distances ranging from 1.63–1.91 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form distorted GeO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Ge–O bond distances ranging from 1.63–1.91 Å. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form distorted GeO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of Ge–O bond distances ranging from 1.63–1.93 Å. In the fifth Ge4+ site, Ge4+ is bonded to four O2- atoms to form distorted GeO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Ge–O bond distances ranging from 1.63–1.92 Å. There are twenty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Zr4+, and one Ti4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Zr4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Zr4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Zr4+, and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Zr4+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Zr4+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Zr4+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Zr4+, and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Zr4+, and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Zr4+, and one Ge4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one Ti4+, and one Ge4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one Zr4+, and one Ge4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one Zr4+, and one Ge4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one Ti4+, and one Ge4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one Zr4+, and one Ge4+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Zr4+, and one Ge4+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Zr4+, and one Ge4+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Zr4+, and one Ge4+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Ge4+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Ge4+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Zr4+, and one Ge4+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Zr4+, and one Ge4+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Zr4+, and one Ge4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+, one Zr4+, and one Ge4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Zr4+, and one Ge4+ atom.