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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ce4(GeS4)3 by Materials Project

Ce4(GeS4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ce–S bond distances ranging from 2.84–3.09 Å. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are six shorter (2.89 Å) and three longer (3.39 Å) Ce–S bond lengths. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.23–2.28 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ce3+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing SCe3Ge tetrahedra. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three Ce3+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ce3+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a distorted trigonal planar geometry to two equivalent Ce3+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4GeS3 by Materials Project

Ce4GeS3 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded to two equivalent Ge and four S atoms to form a mixture of corner and edge-sharing CeGe2S4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ce–Ge bond lengths are 2.89 Å. All Ce–S bond lengths are 2.89 Å. In the second Ce site, Ce is bonded to one Ge and five S atoms to form CeGeS5 octahedra that share corners with six equivalent CeGeS5 octahedra and edges with twelve CeGe2S4 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. The Ce–Ge bond length is 2.95 Å. There are one shorter (2.83 Å) and four longer (2.89 Å) Ce–S bond lengths. In the third Ce site, Ce is bonded to two equivalent Ge and four S atoms to form CeGe2S4 octahedra that share corners with six CeGe2S4 octahedra and edges with twelve CeGeS5 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ce–Ge bond lengths are 2.89 Å. All Ce–S bond lengths are 2.89 Å. Ge is bonded to six Ce atoms to form GeCe6 octahedra that share corners with two equivalent SCe6 octahedra, corners with four equivalent GeCe6 octahedra, and edges with twelve SCe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two inequivalent S sites. In the first S site, S is bonded to six Ce atoms to form SCe6 octahedra that share corners with two equivalent GeCe6 octahedra, corners with four equivalent SCe6 octahedra, edges with four equivalent GeCe6 octahedra, and edges with eight equivalent SCe6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S site, S is bonded to six Ce atoms to form SCe6 octahedra that share corners with six equivalent SCe6 octahedra, edges with four equivalent GeCe6 octahedra, and edges with eight SCe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3GeS2 by Materials Project

Ce3GeS2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to two equivalent Ge and four equivalent S atoms to form a mixture of edge and corner-sharing CeGe2S4 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. Both Ce–Ge bond lengths are 2.95 Å. There are two shorter (2.88 Å) and two longer (2.91 Å) Ce–S bond lengths. In the second Ce site, Ce is bonded to two equivalent Ge and four equivalent S atoms to form a mixture of edge and corner-sharing CeGe2S4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ce–Ge bond lengths are 2.90 Å. All Ce–S bond lengths are 2.89 Å. Ge is bonded to six Ce atoms to form GeCe6 octahedra that share corners with two equivalent GeCe6 octahedra, corners with four equivalent SCe6 octahedra, edges with two equivalent GeCe6 octahedra, and edges with ten equivalent SCe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. S is bonded to six Ce atoms to form SCe6 octahedra that share corners with two equivalent GeCe6 octahedra, corners with four equivalent SCe6 octahedra, edges with five equivalent GeCe6 octahedra, and edges with seven equivalent SCe6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.

36 MATERIALS SCIENCE↗