DOI: 10.17188/1710506
title: Materials Data on CaZrNbFeO7 by Materials Project

description: CaZrNbFeO7 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 distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.69 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 2.42–2.66 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with two NbO6 octahedra, an edgeedge with one NbO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent ZrO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of Zr–O bond distances ranging from 2.07–2.53 Å. In the second Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with two NbO6 octahedra, an edgeedge with one NbO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent ZrO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Zr–O bond distances ranging from 2.08–2.50 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with two equivalent FeO6 octahedra, corners with two ZrO7 pentagonal bipyramids, and an edgeedge with one ZrO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 39–53°. There are a spread of Nb–O bond distances ranging from 1.96–2.11 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with two equivalent FeO6 octahedra, corners with two ZrO7 pentagonal bipyramids, and an edgeedge with one ZrO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of Nb–O bond distances ranging from 1.88–2.19 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four NbO6 octahedra, corners with two ZrO7 pentagonal bipyramids, and edges with two ZrO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–53°. There are a spread of Fe–O bond distances ranging from 1.99–2.07 Å. In the second Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.88–2.30 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Zr4+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Zr4+, and one Nb5+ atom. In the third O2- site, O2- is bonded to one Ca2+, one Nb5+, and two Fe3+ atoms to form distorted OCaNbFe2 trigonal pyramids that share corners with three OCaZr2Fe tetrahedra, a cornercorner with one OCa2ZrFe trigonal pyramid, and edges with three OCaZr2Fe tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Nb5+, and two Fe3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zr4+, one Nb5+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zr4+, one Nb5+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded to two equivalent Ca2+, one Zr4+, and one Fe3+ atom to form distorted OCa2ZrFe trigonal pyramids that share corners with eight OCaZr2Fe tetrahedra, a cornercorner with one OCaNbFe2 trigonal pyramid, an edgeedge with one OCaZr2Fe tetrahedra, and an edgeedge with one OCa2ZrFe trigonal pyramid. In the eighth O2- site, O2- is bonded to two equivalent Ca2+, one Zr4+, and one Fe3+ atom to form distorted OCa2ZrFe tetrahedra that share corners with seven OCaZr2Fe tetrahedra, corners with two OCaNbFe2 trigonal pyramids, edges with two OCaZr2Fe tetrahedra, and an edgeedge with one OCaNbFe2 trigonal pyramid. In the ninth O2- site, O2- is bonded to one Ca2+, two equivalent Zr4+, and one Fe3+ atom to form distorted OCaZr2Fe tetrahedra that share corners with five OCaZr2Fe tetrahedra, edges with three OCaZr2Fe tetrahedra, and an edgeedge with one OCaNbFe2 trigonal pyramid. In the tenth O2- site, O2- is bonded to one Ca2+, two equivalent Zr4+, and one Fe3+ atom to form distorted OCaZr2Fe tetrahedra that share corners with three OCaZr2Fe tetrahedra, corners with three OCaNbFe2 trigonal pyramids, edges with two OCaZr2Fe tetrahedra, and an edgeedge with one OCa2ZrFe trigonal pyramid. In the eleventh O2- site, O2- is bonded to two equivalent Ca2+, one Zr4+, and one Nb5+ atom to form distorted OCa2ZrNb tetrahedra that share corners with seven OCaZr2Fe tetrahedra, a cornercorner with one OCaNbFe2 trigonal pyramid, edges with two OCaZr2Fe tetrahedra, and an edgeedge with one OCaNbFe2 trigonal pyramid. In the twelfth O2- site, O2- is bonded to two equivalent Ca2+, one Zr4+, and one Nb5+ atom to form distorted OCa2ZrNb tetrahedra that share corners with two equivalent OCaZr2Fe tetrahedra, corners with five equivalent OCa2ZrFe trigonal pyramids, and edges with two OCaZr2Fe tetrahedra. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two Nb5+, and one Fe3+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Nb5+ atoms.