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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CeS by Materials Project

CeS is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ce is bonded to six equivalent S atoms to form a mixture of corner and edge-sharing CeS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ce–S bond lengths are 2.84 Å. S is bonded to six equivalent Ce atoms to form a mixture of corner and edge-sharing SCe6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
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 Ce3S4 by Materials Project

Ce3S4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Ce is bonded to eight equivalent S atoms to form a mixture of distorted corner, edge, and face-sharing CeS8 hexagonal bipyramids. There are four shorter (2.88 Å) and four longer (3.03 Å) Ce–S bond lengths. S is bonded to six equivalent Ce atoms to form a mixture of distorted corner, edge, and face-sharing SCe6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeS by Materials Project

CeS crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one CeS sheet oriented in the (0, 0, 1) direction. Ce is bonded to five equivalent S atoms to form a mixture of distorted corner and edge-sharing CeS5 square pyramids. There are four shorter (2.83 Å) and one longer (2.86 Å) Ce–S bond lengths. S is bonded to five equivalent Ce atoms to form a mixture of corner and edge-sharing SCe5 square pyramids.

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 Ce2S3 by Materials Project

Ce2S3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to seven S2- atoms to form distorted edge-sharing CeS7 pentagonal bipyramids. There are a spread of Ce–S bond distances ranging from 2.82–2.99 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.82–3.18 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Ce3+ atoms to form a mixture of distorted corner, edge, and face-sharing SCe5 square pyramids. In the second S2- site, S2- is bonded to five Ce3+ atoms to form a mixture of distorted corner, edge, and face-sharing SCe5 square pyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five Ce3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce10S19 by Materials Project

Ce10S19 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent Ce+3.80+ sites. In the first Ce+3.80+ site, Ce+3.80+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ce–S bond distances ranging from 2.87–2.98 Å. In the second Ce+3.80+ site, Ce+3.80+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ce–S bond distances ranging from 2.88–3.14 Å. In the third Ce+3.80+ site, Ce+3.80+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.84–3.09 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Ce+3.80+ atoms. In the second S2- site, S2- is bonded to five Ce+3.80+ atoms to form a mixture of distorted edge and corner-sharing SCe5 trigonal bipyramids. In the third S2- site, S2- is bonded to five Ce+3.80+ atoms to form a mixture of distorted edge and corner-sharing SCe5 trigonal bipyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Ce+3.80+ and one S2- atom. The S–S bond length is 2.18 Å. In the fifth S2- site, S2- is bonded to five Ce+3.80+ atoms to form a mixture of distorted edge and corner-sharing SCe5 trigonal bipyramids. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Ce+3.80+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeS by Materials Project

CeS is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ce is bonded in a body-centered cubic geometry to eight equivalent S atoms. All Ce–S bond lengths are 3.04 Å. S is bonded in a body-centered cubic geometry to eight equivalent Ce atoms.

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↗