Materials Data on Ce14Gd18O55 by Materials Project
Gd18Ce14O55 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Gd sites. In the first Gd site, Gd is bonded to six O atoms to form distorted GdO6 octahedra that share a cornercorner with one GdO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, a cornercorner with one GdO6 pentagonal pyramid, a cornercorner with one GdO5 trigonal bipyramid, an edgeedge with one GdO7 hexagonal pyramid, an edgeedge with one GdO6 octahedra, and an edgeedge with one GdO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Gd–O bond distances ranging from 2.20–2.38 Å. In the second Gd site, Gd is bonded to seven O atoms to form distorted GdO7 hexagonal pyramids that share a cornercorner with one GdO7 hexagonal pyramid, a cornercorner with one CeO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, edges with two GdO6 octahedra, and an edgeedge with one GdO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 55°. There are a spread of Gd–O bond distances ranging from 2.28–2.48 Å. In the third Gd site, Gd is bonded to six O atoms to form distorted GdO6 octahedra that share a cornercorner with one GdO7 hexagonal pyramid, a cornercorner with one GdO6 octahedra, edges with two GdO7 hexagonal pyramids, and an edgeedge with one GdO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of Gd–O bond distances ranging from 2.22–2.40 Å. In the fourth Gd site, Gd is bonded to five O atoms to form distorted GdO5 trigonal bipyramids that share a cornercorner with one CeO6 octahedra, corners with three GdO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, an edgeedge with one GdO7 hexagonal pyramid, and an edgeedge with one GdO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Gd–O bond distances ranging from 2.15–2.34 Å. In the fifth Gd site, Gd is bonded to seven O atoms to form distorted GdO7 pentagonal bipyramids that share corners with two GdO6 octahedra, edges with two GdO7 hexagonal pyramids, an edgeedge with one CeO6 octahedra, and an edgeedge with one GdO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Gd–O bond distances ranging from 2.26–2.52 Å. In the sixth Gd site, Gd is bonded to six O atoms to form distorted GdO6 octahedra that share a cornercorner with one GdO7 hexagonal pyramid, a cornercorner with one CeO6 octahedra, corners with two GdO7 pentagonal bipyramids, a cornercorner with one GdO6 pentagonal pyramid, a cornercorner with one GdO5 trigonal bipyramid, an edgeedge with one GdO7 hexagonal pyramid, and edges with two GdO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Gd–O bond distances ranging from 2.24–2.39 Å. In the seventh Gd site, Gd is bonded to seven O atoms to form distorted GdO7 pentagonal bipyramids that share a cornercorner with one GdO7 hexagonal pyramid, a cornercorner with one GdO6 octahedra, a cornercorner with one CeO6 octahedra, edges with two GdO6 octahedra, an edgeedge with one GdO7 pentagonal bipyramid, and an edgeedge with one GdO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Gd–O bond distances ranging from 2.31–2.54 Å. In the eighth Gd site, Gd is bonded to seven O atoms to form distorted GdO7 hexagonal pyramids that share a cornercorner with one GdO7 hexagonal pyramid, a cornercorner with one CeO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, an edgeedge with one GdO6 octahedra, an edgeedge with one GdO7 pentagonal bipyramid, and an edgeedge with one GdO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Gd–O bond distances ranging from 2.31–2.47 Å. In the ninth Gd site, Gd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Gd–O bond distances ranging from 2.26–2.50 Å. In the tenth Gd site, Gd is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Gd–O bond distances ranging from 2.24–2.44 Å. In the eleventh Gd site, Gd is bonded to seven O atoms to form distorted GdO7 pentagonal bipyramids that share corners with two GdO7 hexagonal pyramids, a cornercorner with one CeO6 octahedra, and edges with two GdO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Gd–O bond distances ranging from 2.33–2.45 Å. In the twelfth Gd site, Gd is bonded to seven O atoms to form distorted GdO7 hexagonal pyramids that share a cornercorner with one GdO6 octahedra, a cornercorner with one CeO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, an edgeedge with one GdO7 hexagonal pyramid, an edgeedge with one GdO6 octahedra, and an edgeedge with one GdO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Gd–O bond distances ranging from 2.31–2.48 Å. In the thirteenth Gd site, Gd is bonded to seven O atoms to form distorted GdO7 pentagonal bipyramids that share a cornercorner with one GdO6 octahedra, a cornercorner with one GdO6 pentagonal pyramid, a cornercorner with one GdO5 trigonal bipyramid, edges with two GdO7 hexagonal pyramids, an edgeedge with one GdO6 octahedra, and an edgeedge with one GdO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 59°. There are a spread of Gd–O bond distances ranging from 2.31–2.46 Å. In the fourteenth Gd site, Gd is bonded to seven O atoms to form distorted GdO7 hexagonal pyramids that share corners with two GdO6 octahedra, an edgeedge with one GdO7 hexagonal pyramid, an edgeedge with one GdO6 octahedra, an edgeedge with one CeO6 octahedra, an edgeedge with one GdO7 pentagonal bipyramid, and an edgeedge with one GdO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Gd–O bond distances ranging from 2.31–2.48 Å. In the fifteenth Gd site, Gd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Gd–O bond distances ranging from 2.29–2.44 Å. In the sixteenth Gd site, Gd is bonded to six O atoms to form distorted GdO6 octahedra that share a cornercorner with one GdO7 hexagonal pyramid, a cornercorner with one GdO6 octahedra, a cornercorner with one CeO6 octahedra, and edges with three GdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Gd–O bond distances ranging from 2.25–2.38 Å. In the seventeenth Gd site, Gd is bonded to six O atoms to form distorted GdO6 octahedra that share a cornercorner with one GdO6 octahedra, a cornercorner with one CeO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, a cornercorner with one GdO5 trigonal bipyramid, an edgeedge with one GdO7 hexagonal pyramid, and an edgeedge with one GdO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Gd–O bond distances ranging from 2.25–2.40 Å. In the eighteenth Gd site, Gd is bonded to six O atoms to form distorted GdO6 pentagonal pyramids that share corners with two GdO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, an edgeedge with one GdO7 hexagonal pyramid, an edgeedge with one CeO6 octahedra, and an edgeedge with one GdO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Gd–O bond distances ranging from 2.23–2.40 Å. There are fourteen inequivalent Ce sites. In the first Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.28–2.68 Å. In the second Ce site, Ce is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.28–2.72 Å. In the third Ce site, Ce is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ce–O bond distances ranging from 2.24–2.51 Å. In the fourth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.26–2.59 Å. In the fifth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.31–2.60 Å. In the sixth Ce site, Ce is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ce–O bond distances ranging from 2.19–2.35 Å. In the seventh Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.30–2.45 Å. In the eighth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.27–2.56 Å. In the ninth Ce site, Ce is bonded to six O atoms to form distorted CeO6 octahedra that share corners with two GdO7 hexagonal pyramids, a cornercorner with one GdO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, a cornercorner with one GdO5 trigonal bipyramid, and an edgeedge with one GdO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 63°. There are a spread of Ce–O bond distances ranging from 2.18–2.34 Å. In the tenth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.33–2.49 Å. In the eleventh Ce site, Ce is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ce–O bond distances ranging from 2.21–2.33 Å. In the twelfth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.29–2.60 Å. In the thirteenth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.23–2.54 Å. In the fourteenth Ce site, Ce is bonded to six O atoms to form distorted CeO6 octahedra that share a cornercorner with one GdO7 hexagonal pyramid, corners with two GdO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, an edgeedge with one GdO7 hexagonal pyramid, and an edgeedge with one GdO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of Ce–O bond distances ranging from 2.23–2.33 Å. There are fifty-five inequivalent O sites. In the first O site, O is bonded to three Gd and one Ce atom to form OCeGd3 tetrahedra that share corners with thirteen OCeGd3 tetrahedra, a cornercorner with one OCeGd3 trigonal pyramid, edges with four OCe2Gd2 tetrahedra, and an edgeedge with one OCeGd3 trigonal pyramid. In the second O site, O is bonded to three Gd and one Ce atom to form a mixture of edge and corner-sharing OCeGd3 tetrahedra. In the third O site, O is bonded to three Gd and one Ce atom to form a mixture of distorted edge and corner-sharing OCeGd3 trigonal pyramids. In the fourth O site, O is bonded to two Gd and two Ce atoms to form OCe2Gd2 tetrahedra that share corners with thirteen OCe2Gd2 tetrahedra, corners with two OCeGd3 trigonal pyramids, and edges with four OCeGd3 tetrahedra. In the fifth O site, O is bonded to three Gd and one Ce atom to form a mixture of distorted edge and corner-sharing OCeGd3 trigonal pyramids. In the sixth O site, O is bonded to two Gd and two Ce atoms to form OCe2Gd2 tetrahedra that share corners with thirteen OCe3Gd tetrahedra, a cornercorner with one OCeGd3 trigonal pyramid, and edges with five OCe2Gd2 tetrahedra. In the seventh O site, O is bonded to three Gd and one Ce atom to form a mixture of edge and corner-sharing OCeGd3 tetrahedra. In the eighth O site, O is bonded to three Gd and one Ce atom to form OCeGd3 tetrahedra that share corners with thirteen OCe2Gd2 tetrahedra, a cornercorner with one OCeGd3 trigonal pyramid, and edges with five OCe2Gd2 tetrahedra. In the ninth O site, O is bonded to four Ce atoms to form OCe4 tetrahedra that
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1284252
- Report Number(s):
- mp-685970
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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