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DOE OSTI2020

Materials Data on CeS2 by Materials Project

CeS2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce4+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ce–S bond distances ranging from 2.84–3.16 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five equivalent Ce4+ atoms to form a mixture of distorted edge and corner-sharing SCe5 trigonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Ce4+ and one S2- atom. The S–S bond length is 2.17 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeS2 by Materials Project

CeS2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ce–S bond distances ranging from 2.85–3.18 Å. In the second Ce4+ site, Ce4+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ce–S bond distances ranging from 2.85–3.18 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Ce4+ and one S2- atom. The S–S bond length is 2.12 Å. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Ce4+ and one S2- atom. In the third S2- site, S2- is bonded to five Ce4+ atoms to form a mixture of distorted edge and corner-sharing SCe5 trigonal bipyramids. In the fourth S2- site, S2- is bonded to five Ce4+ atoms to form a mixture of distorted edge and corner-sharing SCe5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeS2 by Materials Project

CeS2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce4+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ce–S bond distances ranging from 2.82–3.00 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five equivalent Ce4+ atoms to form a mixture of distorted edge and corner-sharing SCe5 trigonal bipyramids. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Ce4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(CeS2)2 by Materials Project

CaCe2S4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ca2+ is bonded to eight equivalent S2- atoms to form distorted CaS8 hexagonal bipyramids that share corners with eight equivalent CeS8 hexagonal bipyramids, edges with four equivalent CaS8 hexagonal bipyramids, and faces with eight equivalent CeS8 hexagonal bipyramids. There are four shorter (2.85 Å) and four longer (3.09 Å) Ca–S bond lengths. Ce3+ is bonded to eight equivalent S2- atoms to form distorted CeS8 hexagonal bipyramids that share corners with four equivalent CaS8 hexagonal bipyramids, corners with four equivalent CeS8 hexagonal bipyramids, edges with four equivalent CeS8 hexagonal bipyramids, faces with four equivalent CaS8 hexagonal bipyramids, and faces with four equivalent CeS8 hexagonal bipyramids. There are a spread of Ce–S bond distances ranging from 2.86–3.08 Å. S2- is bonded to two equivalent Ca2+ and four equivalent Ce3+ atoms to form a mixture of distorted edge, face, and corner-sharing SCa2Ce4 octahedra. The corner-sharing octahedra tilt angles range from 17–50°.

36 MATERIALS SCIENCE↗