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DOE OSTI2020

Materials Data on CeSe2 by Materials Project

CeSe2 is High (Orthorhombic) Tridymite structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two 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 (2.71 Å) and two 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 three shorter (2.71 Å) and one longer (2.72 Å) Ce–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a linear 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 150 degrees geometry to two Ce4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSe2 by Materials Project

CeSe2 is Molybdenite-like structured and crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of four CeSe2 sheets oriented in the (0, 0, 1) direction. Ce4+ is bonded to six Se2- atoms to form distorted edge-sharing CeSe6 pentagonal pyramids. All Ce–Se bond lengths are 2.91 Å. 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 is Molybdenite-like structured and crystallizes in the hexagonal P-6m2 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 equivalent Se2- atoms to form distorted edge-sharing CeSe6 pentagonal pyramids. All Ce–Se bond lengths are 2.89 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 crystallizes in the orthorhombic I2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. All Ce–Se bond lengths are 2.74 Å. 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. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms. In the second Se2- site, Se2- is bonded in a bent 120 degrees geometry to two equivalent Ce4+ atoms. In the third Se2- site, Se2- is bonded in a bent 120 degrees geometry to two equivalent Ce4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSe2 by Materials Project

CeSe2 is Keatite-like structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent Ce4+ sites. In the first 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 second 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 2.69–2.71 Å. In the third Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are two shorter (2.70 Å) and two longer (2.72 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 a spread of Ce–Se bond distances ranging from 2.71–2.73 Å. There are seven 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 linear geometry to two equivalent 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 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 equivalent Ce4+ atoms. In the seventh 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 quartz (beta) structured and crystallizes in the trigonal P3_221 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 2.71 Å. 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 trigonal R3m space group. The structure is two-dimensional and consists of six CeSe2 sheets oriented in the (0, 0, 1) direction. Ce4+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. All Ce–Se bond lengths are 2.94 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 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two 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 (2.72 Å) and three longer (2.73 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. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 120 degrees 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 bent 120 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 equivalent Ce4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSe2 by Materials Project

CeSe2 is Baddeleyite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce4+ is bonded to seven Se2- atoms to form a mixture of distorted edge and corner-sharing CeSe7 pentagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 2.84–2.96 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four equivalent Ce4+ atoms to form a mixture of distorted edge and corner-sharing SeCe4 tetrahedra. 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 triclinic P1 space group. The structure is three-dimensional. there are four 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 (2.72 Å) and two longer (2.73 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 a spread of Ce–Se bond distances ranging from 2.74–2.76 Å. In the third 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 fourth Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are two shorter (2.74 Å) and two longer (2.75 Å) Ce–Se bond lengths. 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 distorted bent 120 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 bent 120 degrees geometry to two Ce4+ atoms. In the seventh Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms. In the eighth 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 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to six Se2- atoms to form distorted CeSe6 pentagonal pyramids that share corners with three CeSe7 pentagonal bipyramids, corners with two equivalent CeSe6 pentagonal pyramids, and edges with five CeSe7 pentagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 2.79–3.00 Å. In the second Ce4+ site, Ce4+ is bonded to seven Se2- atoms to form distorted CeSe7 pentagonal bipyramids that share corners with two equivalent CeSe7 pentagonal bipyramids, corners with two equivalent CeSe6 pentagonal pyramids, edges with four equivalent CeSe7 pentagonal bipyramids, and edges with two equivalent CeSe6 pentagonal pyramids. There are a spread of Ce–Se bond distances ranging from 2.89–3.00 Å. In the third Ce4+ site, Ce4+ is bonded to seven Se2- atoms to form distorted CeSe7 pentagonal bipyramids that share corners with two equivalent CeSe7 pentagonal bipyramids, a cornercorner with one CeSe6 pentagonal pyramid, edges with four equivalent CeSe7 pentagonal bipyramids, and edges with three equivalent CeSe6 pentagonal pyramids. There are a spread of Ce–Se bond distances ranging from 2.87–2.95 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three Ce4+ atoms. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three Ce4+ atoms. In the third Se2- site, Se2- is bonded to four Ce4+ atoms to form a mixture of distorted edge and corner-sharing SeCe4 tetrahedra. 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 distorted trigonal non-coplanar geometry to three Ce4+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three Ce4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSe2 by Materials Project

CeSe2 is quartz (alpha)-like structured and crystallizes in the orthorhombic Pna2_1 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 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 bent 150 degrees 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 monoclinic P2_1/c space group. The structure is three-dimensional. there are four 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 (2.71 Å) and two 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 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 one shorter (2.71 Å) and three longer (2.72 Å) Ce–Se bond lengths. In the fourth Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. All Ce–Se bond lengths are 2.71 Å. There are nine 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 distorted bent 150 degrees geometry to two Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a 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 linear geometry to two equivalent Ce4+ atoms. In the seventh Se2- site, Se2- is bonded in a linear geometry to two equivalent 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSe2 by Materials Project

CeSe2 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to six Se2- atoms to form CeSe6 octahedra that share a cornercorner with one CeSe6 octahedra, corners with two equivalent CeSe5 trigonal bipyramids, edges with two equivalent CeSe6 octahedra, and edges with two equivalent CeSe5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ce–Se bond distances ranging from 2.75–2.96 Å. In the second Ce4+ site, Ce4+ is bonded to five Se2- atoms to form distorted CeSe5 trigonal bipyramids that share corners with two equivalent CeSe6 octahedra, corners with three equivalent CeSe5 trigonal bipyramids, and edges with two equivalent CeSe6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Ce–Se bond distances ranging from 2.73–2.89 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal planar geometry to three 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 3-coordinate geometry to three 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 trigonal non-coplanar geometry to three Ce4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSe2 by Materials Project

CeSe2 is Rutile structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing CeSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Ce–Se bond distances ranging from 2.84–2.88 Å. In the second Ce4+ site, Ce4+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing CeSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Ce–Se bond distances ranging from 2.84–2.88 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal planar geometry to three Ce4+ atoms. In the second Se2- site, Se2- is bonded in a trigonal planar geometry to three Ce4+ atoms. In the third Se2- site, Se2- is bonded in a trigonal planar geometry to three Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted trigonal planar geometry to three 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 trigonal R-3m 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 2.68–2.76 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 linear geometry to two equivalent Ce4+ atoms. In the third 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 beta Vanadium nitride-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ce4+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing CeSe6 octahedra. The corner-sharing octahedra tilt angles range from 22–52°. There are a spread of Ce–Se bond distances ranging from 2.84–2.89 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a T-shaped geometry to three equivalent Ce4+ atoms. In the second Se2- site, 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 quartz (alpha)-like structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ce4+ is bonded to four equivalent Se2- atoms to form distorted corner-sharing CeSe4 tetrahedra. All Ce–Se bond lengths are 2.72 Å. Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms.

36 MATERIALS SCIENCE↗