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DOE OSTI2020

Materials Data on CeSe2 by Materials Project

CeSe2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Ce4+ is bonded to four Se2- atoms to form distorted corner-sharing CeSe4 tetrahedra. There are a spread of Ce–Se bond distances ranging from 2.66–2.75 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms. In the second Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms. In the third Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSe2 by Materials Project

CeSe2 is trigonal omega-like structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one CeSe2 sheet oriented in the (0, 0, 1) direction. Ce4+ is bonded to six Se2- atoms to form edge-sharing CeSe6 octahedra. There are one shorter (2.86 Å) and five longer (2.87 Å) Ce–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Ce4+ atoms. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Ce4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSe2 by Materials Project

CeSe2 crystallizes in the monoclinic P2/m space group. The structure is one-dimensional and consists of one CeSe2 ribbon oriented in the (1, 0, 0) direction. Ce4+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. There are two shorter (2.75 Å) and two longer (2.77 Å) Ce–Se bond lengths. Se2- is bonded in an L-shaped geometry to two equivalent Ce4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSe2 by Materials Project

CeSe2 is Low Tridymite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. All Ce–Se bond lengths are 2.72 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the second Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the third Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSe2 by Materials Project

CeSe2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ce4+ is bonded to six equivalent Se2- atoms to form corner-sharing CeSe6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Ce–Se bond lengths are 2.88 Å. Se2- is bonded in a trigonal planar geometry to three equivalent Ce4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSe2 by Materials Project

CeSe2 is Molybdenite structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two CeSe2 sheets oriented in the (0, 0, 1) direction. Ce4+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing CeSe6 pentagonal pyramids. All Ce–Se bond lengths are 2.91 Å. Se2- is bonded in a distorted T-shaped geometry to three equivalent Ce4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSe2 by Materials Project

CeSe2 is quartz (alpha)-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are two shorter (2.73 Å) and two longer (2.74 Å) Ce–Se bond lengths. In the second Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are two shorter (2.73 Å) and two longer (2.74 Å) Ce–Se bond lengths. In the third Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are two shorter (2.73 Å) and two longer (2.74 Å) Ce–Se bond lengths. In the fourth Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are two shorter (2.73 Å) and two longer (2.74 Å) Ce–Se bond lengths. In the fifth Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are one shorter (2.73 Å) and three longer (2.74 Å) Ce–Se bond lengths. In the sixth Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are two shorter (2.73 Å) and two longer (2.74 Å) Ce–Se bond lengths. In the seventh Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are two shorter (2.73 Å) and two longer (2.74 Å) Ce–Se bond lengths. In the eighth Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are three shorter (2.73 Å) and one longer (2.74 Å) Ce–Se bond lengths. There are sixteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted bent 150 degrees geometry to two Ce4+ atoms. In the second Se2- site, Se2- is bonded in a distorted bent 150 degrees geometry to two Ce4+ atoms. In the third Se2- site, Se2- is bonded in a distorted bent 150 degrees geometry to two Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted bent 150 degrees geometry to two Ce4+ atoms. In the fifth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the sixth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the seventh Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the eighth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the ninth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the tenth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the eleventh Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the twelfth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the thirteenth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the fourteenth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the fifteenth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the sixteenth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSe2 by Materials Project

CeSe2 is low (alpha) Cristobalite-like structured and crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ce4+ is bonded to four equivalent Se2- atoms to form corner-sharing CeSe4 tetrahedra. All Ce–Se bond lengths are 2.73 Å. Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSe2 by Materials Project

CeSe2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are four inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.89–3.09 Å. In the second Ce4+ site, Ce4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.91–3.25 Å. In the third Ce4+ site, Ce4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.96–3.16 Å. In the fourth Ce4+ site, Ce4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.92–3.06 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Ce4+ atoms to form a mixture of distorted edge and corner-sharing SeCe4 trigonal pyramids. In the second Se2- site, Se2- is bonded to four Ce4+ atoms to form a mixture of distorted edge and corner-sharing SeCe4 trigonal pyramids. In the third Se2- site, Se2- is bonded to four Ce4+ atoms to form a mixture of distorted edge and corner-sharing SeCe4 trigonal pyramids. In the fourth Se2- site, Se2- is bonded to four Ce4+ atoms to form a mixture of distorted edge and corner-sharing SeCe4 trigonal pyramids. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Ce4+ atoms. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Ce4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSe2 by Materials Project

CeSe2 is Low Tridymite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. All Ce–Se bond lengths are 2.71 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms. In the second Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the third Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSe2 by Materials Project

CeSe2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 3.00–3.25 Å. In the second Ce4+ site, Ce4+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.96–3.13 Å. In the third Ce4+ site, Ce4+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.87–3.41 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Ce4+ and two equivalent Se2- atoms. There are one shorter (2.76 Å) and one longer (2.78 Å) Se–Se bond lengths. In the second Se2- site, Se2- is bonded to four Ce4+ atoms to form a mixture of distorted edge and corner-sharing SeCe4 tetrahedra. In the third Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Ce4+ and two equivalent Se2- atoms. In the fifth Se2- site, Se2- is bonded to four Ce4+ atoms to form distorted corner-sharing SeCe4 trigonal pyramids. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Ce4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSe2 by Materials Project

CeSe2 is Rutile structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ce4+ is bonded to six equivalent Se2- atoms to form a mixture of corner and edge-sharing CeSe6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are four shorter (2.86 Å) and two longer (2.88 Å) Ce–Se bond lengths. Se2- is bonded in a distorted trigonal planar geometry to three equivalent Ce4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSe2 by Materials Project

CeSe2 is Low Tridymite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are one shorter (2.71 Å) and three longer (2.72 Å) Ce–Se bond lengths. In the second Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are two shorter (2.72 Å) and two longer (2.73 Å) Ce–Se bond lengths. In the third Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are a spread of Ce–Se bond distances ranging from 2.71–2.73 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the second Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the third Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms. In the fifth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the sixth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the seventh Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the eighth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSe2 by Materials Project

CeSe2 is beta Vanadium nitride-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ce4+ is bonded to six equivalent Se2- atoms to form a mixture of corner and edge-sharing CeSe6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are four shorter (2.84 Å) and two longer (2.85 Å) Ce–Se bond lengths. Se2- is bonded in a distorted T-shaped geometry to three equivalent Ce4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSe2 by Materials Project

CeSe2 is High (Orthorhombic) Tridymite-like structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are two shorter (2.71 Å) and two longer (2.72 Å) Ce–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the second Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSe2 by Materials Project

Ce(Se)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of two cerium molecules and two Se sheets oriented in the (0, 0, 1) direction. In each Se sheet, Se2- is bonded in a hexagonal planar geometry to six equivalent Se2- atoms. All Se–Se bond lengths are 2.89 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSe2 by Materials Project

CeSe2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to five Se2- atoms to form distorted corner-sharing CeSe5 trigonal bipyramids. There are a spread of Ce–Se bond distances ranging from 2.73–2.99 Å. In the second Ce4+ site, Ce4+ is bonded to four Se2- atoms to form CeSe4 tetrahedra that share corners with three CeSe4 tetrahedra and corners with two equivalent CeSe5 trigonal bipyramids. There are a spread of Ce–Se bond distances ranging from 2.68–2.81 Å. In the third Ce4+ site, Ce4+ is bonded to four Se2- atoms to form CeSe4 tetrahedra that share corners with two CeSe4 tetrahedra and corners with two equivalent CeSe5 trigonal bipyramids. There are a spread of Ce–Se bond distances ranging from 2.69–2.73 Å. In the fourth Ce4+ site, Ce4+ is bonded to four Se2- atoms to form CeSe4 tetrahedra that share corners with three CeSe4 tetrahedra and corners with two equivalent CeSe5 trigonal bipyramids. There are a spread of Ce–Se bond distances ranging from 2.69–2.80 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the second Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms. In the third Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms. In the fifth Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted trigonal planar geometry to three Ce4+ atoms. In the seventh Se2- site, Se2- is bonded in a water-like geometry to two Ce4+ atoms. In the eighth Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSe2 by Materials Project

CeSe2 is Low Tridymite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are seven inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are a spread of Ce–Se bond distances ranging from 2.70–2.73 Å. In the second Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are three shorter (2.72 Å) and one longer (2.73 Å) Ce–Se bond lengths. In the third Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are a spread of Ce–Se bond distances ranging from 2.71–2.73 Å. In the fourth Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are a spread of Ce–Se bond distances ranging from 2.71–2.73 Å. In the fifth Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are two shorter (2.71 Å) and two longer (2.72 Å) Ce–Se bond lengths. In the sixth Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are three shorter (2.71 Å) and one longer (2.72 Å) Ce–Se bond lengths. In the seventh Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are three shorter (2.71 Å) and one longer (2.72 Å) Ce–Se bond lengths. There are eleven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the second Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the third Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms. In the fifth Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms. In the sixth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the seventh Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the eighth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the ninth Se2- site, Se2- is bonded in a linear geometry to two Ce4+ atoms. In the tenth Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms. In the eleventh Se2- site, Se2- is bonded in a linear geometry to two Ce4+ atoms.

36 MATERIALS SCIENCE↗