DOI: 10.17188/1281519
title: Materials Data on Ca2Zr5Ti2O16 by Materials Project

description: Ca2Zr5Ti2O16 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.63 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.62 Å. There are five inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share corners with two TiO6 octahedra, a cornercorner with one ZrO7 pentagonal bipyramid, an edgeedge with one TiO6 octahedra, and edges with three ZrO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of Zr–O bond distances ranging from 2.11–2.29 Å. In the second Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share corners with two TiO6 octahedra, a cornercorner with one ZrO7 pentagonal bipyramid, an edgeedge with one TiO6 octahedra, and edges with three ZrO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Zr–O bond distances ranging from 2.12–2.25 Å. In the third Zr4+ site, Zr4+ is bonded to seven O2- atoms to form ZrO7 pentagonal bipyramids that share corners with two TiO6 octahedra, a cornercorner with one ZrO7 pentagonal bipyramid, an edgeedge with one TiO6 octahedra, and edges with three ZrO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of Zr–O bond distances ranging from 2.10–2.24 Å. In the fourth Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share corners with two TiO6 octahedra, a cornercorner with one ZrO7 pentagonal bipyramid, an edgeedge with one TiO6 octahedra, and edges with three ZrO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of Zr–O bond distances ranging from 2.12–2.27 Å. In the fifth Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.18 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, corners with four ZrO7 pentagonal bipyramids, and edges with two ZrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Ti–O bond distances ranging from 1.95–1.99 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four ZrO7 pentagonal bipyramids, and edges with two ZrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Ti–O bond distances ranging from 1.85–2.12 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Zr4+, and one Ti4+ atom. In the second O2- site, O2- is bonded to two Ca2+ and two Zr4+ atoms to form OCa2Zr2 tetrahedra that share corners with eight OCa2Zr2 tetrahedra and edges with two OCaZr3 tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Zr4+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded to one Ca2+ and three Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCaZr3 tetrahedra. In the seventh O2- site, O2- is bonded to one Ca2+ and three Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCaZr3 tetrahedra. In the eighth O2- site, O2- is bonded to three Zr4+ and one Ti4+ atom to form distorted OZr3Ti tetrahedra that share corners with five OCa2Zr2 tetrahedra and edges with four OCaZr3 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Zr4+ and one Ti4+ atom. In the tenth O2- site, O2- is bonded to one Ca2+ and three Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCaZr3 tetrahedra. In the eleventh O2- site, O2- is bonded to one Ca2+ and three Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCaZr3 tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded to two Ca2+ and two Zr4+ atoms to form OCa2Zr2 tetrahedra that share corners with eight OCa2Zr2 tetrahedra and edges with two OCaZr3 tetrahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Zr4+, and one Ti4+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Ti4+ atom. In the sixteenth O2- site, O2- is bonded to three Zr4+ and one Ti4+ atom to form distorted OZr3Ti tetrahedra that share corners with five OCa2Zr2 tetrahedra and edges with four OCaZr3 tetrahedra.