Materials Data on Gd2Zr2O7 by Materials Project

Abstract

Gd2Zr2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Gd–O bond distances ranging from 2.24–2.61 Å. In the second Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Gd–O bond distances ranging from 2.11–2.68 Å. In the third Gd3+ site, Gd3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Gd–O bond distances ranging from 2.22–2.79 Å. In the fourth Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Gd–O bond distances ranging from 2.19–2.77 Å. In the fifth Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Gd–O bond distances ranging from 2.22–2.70 Å. In the sixth Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.23–2.82 Å. There are six inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to four O2- atoms to form corner-sharing ZrO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 1.84–2.09 Å. In the second Zr4+ site, Zr4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zr–O bond distances ranging from 1.90–2.23 Å. In the third Zr4+ site, Zr4+ is bonded to five O2- atoms to form distorted ZrO5 square pyramids that share corners with two equivalent ZrO4 tetrahedra and a cornercorner with one ZrO5 trigonal bipyramid. There are a spread of Zr–O bond distances ranging from 1.88–2.25 Å. In the fourth Zr4+ site, Zr4+ is bonded to five O2- atoms to form distorted ZrO5 square pyramids that share corners with two equivalent ZrO6 octahedra and a cornercorner with one ZrO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 37–61°. There are a spread of Zr–O bond distances ranging from 1.95–2.19 Å. In the fifth Zr4+ site, Zr4+ is bonded to five O2- atoms to form distorted ZrO5 trigonal bipyramids that share a cornercorner with one ZrO6 octahedra, corners with two ZrO5 square pyramids, and a cornercorner with one ZrO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Zr–O bond distances ranging from 1.95–2.23 Å. In the sixth Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted corner-sharing ZrO6 octahedra. There are a spread of Zr–O bond distances ranging from 2.00–2.38 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of corner and edge-sharing OGd4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Zr4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Gd3+ and two Zr4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Gd3+ and two Zr4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Zr4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Zr4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Gd3+ and two Zr4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Gd3+ and one Zr4+ atom. In the ninth O2- site, O2- is bonded in a water-like geometry to one Gd3+ and one Zr4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Gd3+ and one Zr4+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Zr4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Zr4+ atoms. In the thirteenth O2- site, O2- is bonded to two Gd3+ and two Zr4+ atoms to form distorted OGd2Zr2 trigonal pyramids that share corners with two equivalent OGd4 tetrahedra and an edgeedge with one OGd2Zr2 tetrahedra. In the fourteenth O2- site, O2- is bonded to two Gd3+ and two Zr4+ atoms to form distorted OGd2Zr2 tetrahedra that share an edgeedge with one OGd4 tetrahedra and an edgeedge with one OGd2Zr2 trigonal pyramid. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Gd3+ and two Zr4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and two Zr4+ atoms. In the seventeenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Gd3+ atoms. In the eighteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Gd3+ and one Zr4+ atom. In the nineteenth O2- site, O2- is bonded in a water-like geometry to one Gd3+ and one Zr4+ atom. In the twentieth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Gd3+ and one Zr4+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Gd3+ atoms.