Materials Data on Ce2Gd2O7 by Materials Project

Abstract

Gd2Ce2O7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.33–2.64 Å. In the second Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.34–2.65 Å. In the third Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.36–2.61 Å. In the fourth Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.34–2.66 Å. In the fifth 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 2.25–2.57 Å. There are five inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to six O2- atoms to form distorted corner-sharing CeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Ce–O bond distances ranging from 2.21–2.32 Å. In the second Ce4+ site, Ce4+ is bonded to six O2- atoms to form distorted corner-sharing CeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Ce–O bond distances ranging from 2.22–2.32 Å. In the third Ce4+ site, Ce4+ is bonded to six O2- atoms to form distorted corner-sharing CeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are four shorter (2.27 Å) and two longer (2.28 Å) Ce–O bond lengths. In the fourth Ce4+ site, Ce4+ is bonded to six O2- atoms to form distorted corner-sharing CeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Ce–O bond distances ranging from 2.22–2.34 Å. In the fifth Ce4+ site, Ce4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.20–2.53 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Gd3+ and one Ce4+ atom to form OCeGd3 tetrahedra that share corners with ten OCeGd3 tetrahedra, a cornercorner with one OCe2Gd2 trigonal pyramid, edges with two equivalent OGd4 tetrahedra, and edges with two OCe2Gd2 trigonal pyramids. In the second O2- site, O2- is bonded to three Gd3+ and one Ce4+ atom to form OCeGd3 tetrahedra that share corners with ten OCeGd3 tetrahedra, corners with two OCe2Gd2 trigonal pyramids, edges with two OGd4 tetrahedra, and edges with three OCe2Gd2 trigonal pyramids. In the third O2- site, O2- is bonded to three Gd3+ and one Ce4+ atom to form OCeGd3 tetrahedra that share corners with ten OCeGd3 tetrahedra, a cornercorner with one OCe2Gd2 trigonal pyramid, edges with two OGd4 tetrahedra, and edges with three OCe2Gd2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Gd3+ and two Ce4+ atoms to form OCe2Gd2 tetrahedra that share corners with ten OCeGd3 tetrahedra, corners with two OCe2Gd2 trigonal pyramids, edges with two equivalent OCeGd3 tetrahedra, and edges with two OCe2Gd2 trigonal pyramids. In the fifth O2- site, O2- is bonded to two Gd3+ and two Ce4+ atoms to form OCe2Gd2 tetrahedra that share corners with ten OCeGd3 tetrahedra, a cornercorner with one OCe2Gd2 trigonal pyramid, edges with two OGd4 tetrahedra, and an edgeedge with one OCe3Gd trigonal pyramid. In the sixth O2- site, O2- is bonded to two Gd3+ and two Ce4+ atoms to form OCe2Gd2 tetrahedra that share corners with ten OCeGd3 tetrahedra, corners with two OCe2Gd2 trigonal pyramids, edges with two OGd4 tetrahedra, and an edgeedge with one OCe3Gd trigonal pyramid. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ce4+ atoms. In the eighth O2- site, O2- is bonded to two Gd3+ and two Ce4+ atoms to form distorted OCe2Gd2 trigonal pyramids that share corners with six OCeGd3 tetrahedra, corners with four OCe2Gd2 trigonal pyramids, and edges with four OCeGd3 tetrahedra. In the ninth O2- site, O2- is bonded to two Gd3+ and two Ce4+ atoms to form distorted OCe2Gd2 trigonal pyramids that share corners with six OCeGd3 tetrahedra, corners with five OCe2Gd2 trigonal pyramids, and edges with four OCeGd3 tetrahedra. In the tenth O2- site, O2- is bonded to one Gd3+ and three Ce4+ atoms to form distorted OCe3Gd trigonal pyramids that share corners with six OCeGd3 tetrahedra, corners with four OCe2Gd2 trigonal pyramids, and edges with four OCe2Gd2 tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Gd3+ and three Ce4+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Gd3+ and three Ce4+ atoms. In the thirteenth O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with six OCeGd3 tetrahedra, corners with four OCe2Gd2 trigonal pyramids, and edges with six OCeGd3 tetrahedra. In the fourteenth O2- site, O2- is bonded to three Gd3+ and one Ce4+ atom to form OCeGd3 tetrahedra that share corners with six OCeGd3 tetrahedra, corners with five OCe2Gd2 trigonal pyramids, and edges with six OCeGd3 tetrahedra.