DOI: 10.17188/1282513
title: Materials Data on Ca3Zr17O37 by Materials Project

description: Ca3Zr17O37 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with nine CaO4 tetrahedra and corners with three equivalent ZrO5 trigonal bipyramids. There are three shorter (2.21 Å) and one longer (2.29 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to four O2- atoms to form corner-sharing CaO4 tetrahedra. There are three shorter (2.22 Å) and one longer (2.30 Å) Ca–O bond lengths. In the third Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with three equivalent ZrO5 trigonal bipyramids and edges with six equivalent CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.24–2.52 Å. There are seventeen inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to five O2- atoms to form ZrO5 trigonal bipyramids that share corners with three equivalent CaO7 pentagonal bipyramids, corners with three equivalent CaO4 tetrahedra, and corners with six equivalent ZrO5 trigonal bipyramids. There are a spread of Zr–O bond distances ranging from 1.87–2.30 Å. In the second Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.35 Å. In the third Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.41 Å. In the fourth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.13–2.43 Å. In the fifth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.14–2.41 Å. In the sixth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.13–2.41 Å. In the seventh Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.13–2.41 Å. In the eighth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.13–2.41 Å. In the ninth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.14–2.41 Å. In the tenth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.13–2.41 Å. In the eleventh Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.14–2.41 Å. In the twelfth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.14–2.41 Å. In the thirteenth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.14–2.41 Å. In the fourteenth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.13–2.41 Å. In the fifteenth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.39 Å. In the sixteenth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.38 Å. In the seventeenth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.04–2.43 Å. There are thirty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ca2+ and one Zr4+ atom to form corner-sharing OCa3Zr tetrahedra. In the second O2- site, O2- is bonded to four Ca2+ atoms to form corner-sharing OCa4 tetrahedra. In the third O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the fifth O2- site, O2- is bonded to one Ca2+ and three equivalent Zr4+ atoms to form distorted OCaZr3 tetrahedra that share corners with fifteen OCaZr3 tetrahedra and edges with three equivalent OZr4 tetrahedra. In the sixth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the seventh O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with fifteen OCaZr3 tetrahedra and edges with six OZr4 tetrahedra. In the eighth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the ninth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the tenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the twelfth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the thirteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the twentieth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the twenty-first O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the twenty-second O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the twenty-third O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the twenty-fourth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the twenty-sixth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the twenty-seventh O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the twenty-eighth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the twenty-ninth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the thirtieth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the thirty-first O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the thirty-second O2- site, O2- is bonded to one Ca2+ and three equivalent Zr4+ atoms to form a mixture of distorted corner and edge-sharing OCaZr3 tetrahedra. In the thirty-third O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ca2+ and one Zr4+ atom. In the thirty-fifth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the thirty-sixth O2- site, O2- is bonded to three equivalent Ca2+ and one Zr4+ atom to form OCa3Zr tetrahedra that share corners with ten OZr4 tetrahedra and edges with three equivalent OCaZr3 tetrahedra. In the thirty-seventh O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Zr4+ atoms.