Materials Data on Ce16O27 by Materials Project
Ce16O27 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-two inequivalent Ce+3.38+ sites. In the first Ce+3.38+ site, Ce+3.38+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ce–O bond distances ranging from 2.25–2.57 Å. In the second Ce+3.38+ site, Ce+3.38+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.37–2.60 Å. In the third Ce+3.38+ site, Ce+3.38+ is bonded to six O2- atoms to form distorted CeO6 octahedra that share a cornercorner with one CeO6 octahedra, corners with two CeO7 pentagonal bipyramids, an edgeedge with one CeO6 octahedra, and edges with two CeO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 61°. There are a spread of Ce–O bond distances ranging from 2.25–2.41 Å. In the fourth Ce+3.38+ site, Ce+3.38+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.33–2.46 Å. In the fifth Ce+3.38+ site, Ce+3.38+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.32–2.60 Å. In the sixth Ce+3.38+ site, Ce+3.38+ is bonded to six O2- atoms to form distorted CeO6 octahedra that share corners with three CeO6 octahedra and edges with four CeO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Ce–O bond distances ranging from 2.26–2.41 Å. In the seventh Ce+3.38+ site, Ce+3.38+ is bonded to seven O2- atoms to form distorted CeO7 pentagonal bipyramids that share a cornercorner with one CeO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, an edgeedge with one CeO7 hexagonal pyramid, edges with two CeO6 octahedra, and edges with two CeO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ce–O bond distances ranging from 2.33–2.50 Å. In the eighth Ce+3.38+ site, Ce+3.38+ is bonded to six O2- atoms to form distorted CeO6 octahedra that share a cornercorner with one CeO7 hexagonal pyramid, corners with three CeO6 octahedra, corners with two CeO7 pentagonal bipyramids, and edges with four CeO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Ce–O bond distances ranging from 2.26–2.39 Å. In the ninth Ce+3.38+ site, Ce+3.38+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ce–O bond distances ranging from 2.27–2.51 Å. In the tenth Ce+3.38+ site, Ce+3.38+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.29–2.61 Å. In the eleventh Ce+3.38+ site, Ce+3.38+ is bonded to seven O2- atoms to form distorted CeO7 pentagonal bipyramids that share a cornercorner with one CeO7 hexagonal pyramid, a cornercorner with one CeO6 octahedra, an edgeedge with one CeO6 octahedra, and edges with four CeO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of Ce–O bond distances ranging from 2.32–2.48 Å. In the twelfth Ce+3.38+ site, Ce+3.38+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.44–2.54 Å. In the thirteenth Ce+3.38+ site, Ce+3.38+ is bonded to seven O2- atoms to form distorted CeO7 hexagonal pyramids that share corners with two CeO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, an edgeedge with one CeO7 hexagonal pyramid, an edgeedge with one CeO6 octahedra, and edges with five CeO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ce–O bond distances ranging from 2.32–2.48 Å. In the fourteenth Ce+3.38+ site, Ce+3.38+ is bonded to seven O2- atoms to form distorted CeO7 pentagonal bipyramids that share corners with two CeO7 pentagonal bipyramids, an edgeedge with one CeO7 hexagonal pyramid, edges with two CeO6 octahedra, and edges with three CeO7 pentagonal bipyramids. There are a spread of Ce–O bond distances ranging from 2.30–2.51 Å. In the fifteenth Ce+3.38+ site, Ce+3.38+ is bonded to seven O2- atoms to form distorted CeO7 pentagonal bipyramids that share corners with two CeO7 pentagonal bipyramids, edges with three CeO6 octahedra, and edges with three CeO7 pentagonal bipyramids. There are a spread of Ce–O bond distances ranging from 2.32–2.46 Å. In the sixteenth Ce+3.38+ site, Ce+3.38+ is bonded to six O2- atoms to form distorted CeO6 octahedra that share a cornercorner with one CeO7 hexagonal pyramid, corners with two CeO6 octahedra, corners with two CeO7 pentagonal bipyramids, an edgeedge with one CeO6 octahedra, and edges with three CeO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of Ce–O bond distances ranging from 2.28–2.44 Å. In the seventeenth Ce+3.38+ site, Ce+3.38+ is bonded to seven O2- atoms to form distorted CeO7 pentagonal bipyramids that share corners with two CeO7 pentagonal bipyramids, an edgeedge with one CeO7 hexagonal pyramid, edges with three CeO6 octahedra, and edges with four CeO7 pentagonal bipyramids. There are a spread of Ce–O bond distances ranging from 2.31–2.44 Å. In the eighteenth Ce+3.38+ site, Ce+3.38+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.48 Å. In the nineteenth Ce+3.38+ site, Ce+3.38+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.32–2.57 Å. In the twentieth Ce+3.38+ site, Ce+3.38+ is bonded to seven O2- atoms to form distorted CeO7 pentagonal bipyramids that share corners with three CeO6 octahedra, an edgeedge with one CeO6 octahedra, and edges with four CeO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Ce–O bond distances ranging from 2.31–2.50 Å. In the twenty-first Ce+3.38+ site, Ce+3.38+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.32–2.59 Å. In the twenty-second Ce+3.38+ site, Ce+3.38+ is bonded to seven O2- atoms to form distorted CeO7 pentagonal bipyramids that share corners with two CeO6 octahedra, an edgeedge with one CeO6 octahedra, and edges with five CeO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Ce–O bond distances ranging from 2.33–2.55 Å. In the twenty-third Ce+3.38+ site, Ce+3.38+ is bonded to six O2- atoms to form distorted CeO6 octahedra that share corners with two CeO6 octahedra, corners with two CeO7 pentagonal bipyramids, an edgeedge with one CeO6 octahedra, and edges with four CeO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of Ce–O bond distances ranging from 2.28–2.38 Å. In the twenty-fourth Ce+3.38+ site, Ce+3.38+ is bonded to six O2- atoms to form distorted CeO6 octahedra that share a cornercorner with one CeO7 hexagonal pyramid, corners with two CeO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, an edgeedge with one CeO6 octahedra, and edges with two CeO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of Ce–O bond distances ranging from 2.26–2.43 Å. In the twenty-fifth Ce+3.38+ site, Ce+3.38+ is bonded to seven O2- atoms to form distorted CeO7 pentagonal bipyramids that share a cornercorner with one CeO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, edges with two CeO7 hexagonal pyramids, edges with three CeO6 octahedra, and edges with two CeO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ce–O bond distances ranging from 2.32–2.48 Å. In the twenty-sixth Ce+3.38+ site, Ce+3.38+ is bonded to seven O2- atoms to form distorted CeO7 pentagonal bipyramids that share a cornercorner with one CeO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, edges with two CeO6 octahedra, and edges with four CeO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ce–O bond distances ranging from 2.33–2.51 Å. In the twenty-seventh Ce+3.38+ site, Ce+3.38+ is bonded to seven O2- atoms to form distorted CeO7 pentagonal bipyramids that share a cornercorner with one CeO7 hexagonal pyramid, corners with two CeO6 octahedra, an edgeedge with one CeO7 hexagonal pyramid, edges with two CeO6 octahedra, and edges with three CeO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Ce–O bond distances ranging from 2.32–2.58 Å. In the twenty-eighth Ce+3.38+ site, Ce+3.38+ is bonded to seven O2- atoms to form distorted CeO7 pentagonal bipyramids that share a cornercorner with one CeO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, an edgeedge with one CeO7 hexagonal pyramid, edges with three CeO6 octahedra, and edges with three CeO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of Ce–O bond distances ranging from 2.32–2.50 Å. In the twenty-ninth Ce+3.38+ site, Ce+3.38+ is bonded to seven O2- atoms to form distorted CeO7 hexagonal pyramids that share a cornercorner with one CeO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, an edgeedge with one CeO7 hexagonal pyramid, an edgeedge with one CeO6 octahedra, and edges with four CeO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 61°. There are a spread of Ce–O bond distances ranging from 2.31–2.58 Å. In the thirtieth Ce+3.38+ site, Ce+3.38+ is bonded to six O2- atoms to form distorted CeO6 octahedra that share corners with two CeO6 octahedra, corners with two CeO7 pentagonal bipyramids, an edgeedge with one CeO7 hexagonal pyramid, and edges with three CeO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of Ce–O bond distances ranging from 2.28–2.36 Å. In the thirty-first Ce+3.38+ site, Ce+3.38+ is bonded to six O2- atoms to form distorted CeO6 octahedra that share corners with three CeO6 octahedra, corners with two CeO7 pentagonal bipyramids, an edgeedge with one CeO7 hexagonal pyramid, and edges with four CeO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Ce–O bond distances ranging from 2.29–2.41 Å. In the thirty-second Ce+3.38+ site, Ce+3.38+ is bonded to seven O2- atoms to form distorted CeO7 pentagonal bipyramids that share a cornercorner with one CeO6 octahedra, edges with two CeO7 hexagonal pyramids, edges with three CeO6 octahedra, and edges with three CeO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ce–O bond distances ranging from 2.35–2.53 Å. There are fifty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ce+3.38+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the second O2- site, O2- is bonded to four Ce+3.38+ atoms to form a mixture of distorted edge and corner-sharing OCe4 tetrahedra. In the third O2- site, O2- is bonded to four Ce+3.38+ atoms to form a mixture of distorted edge and corner-sharing OCe4 tetrahedra. In the fourth O2- site, O2- is bonded to four Ce+3.38+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the fifth O2- site, O2- is bonded to four Ce+3.38+ atoms to form a mixture of distorted edge and corner-sharing OCe4 tetrahedra. In the sixth O2- site, O2- is bonded to four Ce+3.38+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the seventh O2- site, O2- is bonded to four Ce+3.38+ atoms to form a mixture of distorted edge and corner-sharing OCe4 tetrahedra. In the eighth O2- site, O2- is bonded to four Ce+3.38+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the ninth O2- site
- 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:
- 1283925
- Report Number(s):
- mp-684594
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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