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DOE OSTI2020

Materials Data on CeOF by Materials Project

CeOF is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ce3+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. All Ce–O bond lengths are 2.45 Å. All Ce–F bond lengths are 2.45 Å. O2- is bonded to four equivalent Ce3+ atoms to form OCe4 tetrahedra that share corners with four equivalent FCe4 tetrahedra, corners with twelve equivalent OCe4 tetrahedra, and edges with six equivalent FCe4 tetrahedra. F1- is bonded to four equivalent Ce3+ atoms to form FCe4 tetrahedra that share corners with four equivalent OCe4 tetrahedra, corners with twelve equivalent FCe4 tetrahedra, and edges with six equivalent OCe4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeOF by Materials Project

CeOF crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce3+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. There are one shorter (2.36 Å) and three longer (2.38 Å) Ce–O bond lengths. There are three shorter (2.57 Å) and one longer (2.60 Å) Ce–F bond lengths. O2- is bonded to four equivalent Ce3+ atoms to form distorted OCe4 tetrahedra that share corners with six equivalent OCe4 tetrahedra, corners with ten equivalent FCe4 tetrahedra, edges with three equivalent OCe4 tetrahedra, and edges with three equivalent FCe4 tetrahedra. F1- is bonded to four equivalent Ce3+ atoms to form distorted FCe4 tetrahedra that share corners with six equivalent FCe4 tetrahedra, corners with ten equivalent OCe4 tetrahedra, edges with three equivalent OCe4 tetrahedra, and edges with three equivalent FCe4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeOF by Materials Project

CeOF crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce3+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. All Ce–O bond lengths are 2.36 Å. All Ce–F bond lengths are 2.61 Å. O2- is bonded to four equivalent Ce3+ atoms to form distorted OCe4 tetrahedra that share corners with four equivalent OCe4 tetrahedra, corners with twelve equivalent FCe4 tetrahedra, edges with two equivalent FCe4 tetrahedra, and edges with four equivalent OCe4 tetrahedra. F1- is bonded to four equivalent Ce3+ atoms to form distorted FCe4 tetrahedra that share corners with four equivalent FCe4 tetrahedra, corners with twelve equivalent OCe4 tetrahedra, edges with two equivalent OCe4 tetrahedra, and edges with four equivalent FCe4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeOF by Materials Project

CeOF is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one CeOF sheet oriented in the (0, 0, 1) direction. Ce3+ is bonded in a 5-coordinate geometry to four equivalent O2- and one F1- atom. All Ce–O bond lengths are 2.33 Å. The Ce–F bond length is 2.38 Å. O2- is bonded to four equivalent Ce3+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. F1- is bonded in a single-bond geometry to one Ce3+ atom.

36 MATERIALS SCIENCE↗